1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane

C74H89ClFN13O3S — CID 157185134

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane
SMILESC.C.C.CCCc1ccc2nc(N3CCCN(C(=O)Nc4ccccc4F)CC3)c(C#N)cc2c1.COc1ccccc1NC(=O)N1CCCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1.S=C(Nc1ccccc1Cl)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H26FN5O.C25H27N5O2.C21H24ClN3S.3CH4/c1-2-6-18-9-10-22-19(15-18)16-20(17-27)24(28-22)30-11-5-12-31(14-13-30)25(32)29-23-8-4-3-7-21(23)26;1-17-13-18(2)20-15-19(16-26)24(27-22(20)14-17)29-9-6-10-30(12-11-29)25(31)28-21-7-4-5-8-23(21)32-3;22-19-8-4-5-9-20(19)24-21(26)23-16-12-17-10-11-18(13-16)25(17)14-15-6-2-1-3-7-15;;;/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,29,32);4-5,7-8,13-15H,6,9-12H2,1-3H3,(H,28,31);1-9,16-18H,10-14H2,(H2,23,24,26);3*1H4
InChIKeyAPALIVWHAMJDQU-UHFFFAOYSA-N
MW1295.13 g/mol
LogP16.15
Rot. Bonds11

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane (PubChem CID 157185134) has the molecular formula C74H89ClFN13O3S and a molecular weight of 1295.13 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane
PubChem CID157185134
Molecular FormulaC74H89ClFN13O3S
Molecular Weight1295.13 g/mol
Exact Mass1293.66
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane
SMILESC.C.C.CCCc1ccc2nc(N3CCCN(C(=O)Nc4ccccc4F)CC3)c(C#N)cc2c1.COc1ccccc1NC(=O)N1CCCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1.S=C(Nc1ccccc1Cl)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H26FN5O.C25H27N5O2.C21H24ClN3S.3CH4/c1-2-6-18-9-10-22-19(15-18)16-20(17-27)24(28-22)30-11-5-12-31(14-13-30)25(32)29-23-8-4-3-7-21(23)26;1-17-13-18(2)20-15-19(16-26)24(27-22(20)14-17)29-9-6-10-30(12-11-29)25(31)28-21-7-4-5-8-23(21)32-3;22-19-8-4-5-9-20(19)24-21(26)23-16-12-17-10-11-18(13-16)25(17)14-15-6-2-1-3-7-15;;;/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,29,32);4-5,7-8,13-15H,6,9-12H2,1-3H3,(H,28,31);1-9,16-18H,10-14H2,(H2,23,24,26);3*1H4
InChIKeyAPALIVWHAMJDQU-UHFFFAOYSA-N
XLogP16.15
TPSA181.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.13
LogP ≤ 516.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane with MolForge

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Related Compounds

4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 59807232
4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide
CID 1451623
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217809
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile
CID 46904958
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 50937819
4-(3-chloro-2-pyridinyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 47075750
N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 22581941

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane (CID 157185134) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane is C.C.C.CCCc1ccc2nc(N3CCCN(C(=O)Nc4ccccc4F)CC3)c(C#N)cc2c1.COc1ccccc1NC(=O)N1CCCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1.S=C(Nc1ccccc1Cl)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane?
The InChIKey is APALIVWHAMJDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O.C25H27N5O2.C21H24ClN3S.3CH4/c1-2-6-18-9-10-22-19(15-18)16-20(17-27)24(28-22)30-11-5-12-31(14-13-30)25(32)29-23-8-4-3-7-21(23)26;1-17-13-18(2)20-15-19(16-26)24(27-22(20)14-17)29-9-6-10-30(12-11-29)25(31)28-21-7-4-5-8-23(21)32-3;22-19-8-4-5-9-20(19)24-21(26)23-16-12-17-10-11-18(13-16)25(17)14-15-6-2-1-3-7-15;;;/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,29,32);4-5,7-8,13-15H,6,9-12H2,1-3H3,(H,28,31);1-9,16-18H,10-14H2,(H2,23,24,26);3*1H4.
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane has a molecular weight of 1295.13 g/mol, XLogP of 16.15, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane is sourced from PubChem (CID 157185134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).