4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea

C57H53Cl3N12O4S2 — CID 161313553

IUPAC4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea
SMILESCN1C(=O)C(NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.COc1ncc2c3c4cc(c#coc2n1)ccc4N(C)C(=O)C(NC(=S)N1CCN(Cc2ccccc2)CC1)N=3
InChIInChI=1S/C29H27N7O3S.C28H26Cl3N5OS/c1-34-23-9-8-19-10-15-39-26-22(17-30-28(33-26)38-2)24(21(23)16-19)31-25(27(34)37)32-29(40)36-13-11-35(12-14-36)18-20-6-4-3-5-7-20;1-35-23-11-9-17(29)15-20(23)25(19-7-3-4-8-21(19)30)33-26(27(35)37)34-28(38)32-18-10-12-24(22(31)16-18)36-13-5-2-6-14-36/h3-9,16-17,25H,11-14,18H2,1-2H3,(H,32,40);3-4,7-12,15-16,26H,2,5-6,13-14H2,1H3,(H2,32,34,38)
InChIKeyVJEZXPHZPFVVJF-UHFFFAOYSA-N
MW1140.62 g/mol
LogP9.21
Rot. Bonds8

About 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea

4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea (PubChem CID 161313553) has the molecular formula C57H53Cl3N12O4S2 and a molecular weight of 1140.62 g/mol. Its IUPAC name is 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea
PubChem CID161313553
Molecular FormulaC57H53Cl3N12O4S2
Molecular Weight1140.62 g/mol
Exact Mass1138.28
IUPAC Name4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea
SMILESCN1C(=O)C(NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.COc1ncc2c3c4cc(c#coc2n1)ccc4N(C)C(=O)C(NC(=S)N1CCN(Cc2ccccc2)CC1)N=3
InChIInChI=1S/C29H27N7O3S.C28H26Cl3N5OS/c1-34-23-9-8-19-10-15-39-26-22(17-30-28(33-26)38-2)24(21(23)16-19)31-25(27(34)37)32-29(40)36-13-11-35(12-14-36)18-20-6-4-3-5-7-20;1-35-23-11-9-17(29)15-20(23)25(19-7-3-4-8-21(19)30)33-26(27(35)37)34-28(38)32-18-10-12-24(22(31)16-18)36-13-5-2-6-14-36/h3-9,16-17,25H,11-14,18H2,1-2H3,(H,32,40);3-4,7-12,15-16,26H,2,5-6,13-14H2,1H3,(H2,32,34,38)
InChIKeyVJEZXPHZPFVVJF-UHFFFAOYSA-N
XLogP9.21
TPSA159.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.62
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea with MolForge

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Related Compounds

4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59713691
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59714337
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
CID 59713931
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 59713699
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea
CID 160860236
ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
CID 59713733
1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714024
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
CID 59714293
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 59713797
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea
CID 59714513
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide
CID 59714551

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea?
The IUPAC name of 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea (CID 161313553) is 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea.
What is the SMILES notation for 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea?
The canonical SMILES for 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea is CN1C(=O)C(NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.COc1ncc2c3c4cc(c#coc2n1)ccc4N(C)C(=O)C(NC(=S)N1CCN(Cc2ccccc2)CC1)N=3.
What is the InChIKey of 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea?
The InChIKey is VJEZXPHZPFVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3S.C28H26Cl3N5OS/c1-34-23-9-8-19-10-15-39-26-22(17-30-28(33-26)38-2)24(21(23)16-19)31-25(27(34)37)32-29(40)36-13-11-35(12-14-36)18-20-6-4-3-5-7-20;1-35-23-11-9-17(29)15-20(23)25(19-7-3-4-8-21(19)30)33-26(27(35)37)34-28(38)32-18-10-12-24(22(31)16-18)36-13-5-2-6-14-36/h3-9,16-17,25H,11-14,18H2,1-2H3,(H,32,40);3-4,7-12,15-16,26H,2,5-6,13-14H2,1H3,(H2,32,34,38).
What are the key properties of 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea?
4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea has a molecular weight of 1140.62 g/mol, XLogP of 9.21, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea is sourced from PubChem (CID 161313553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).