N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene

C62H78N12O4S — CID 159087392

IUPACN-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene
SMILESCC(C)(C)c1cccc(N=C=S)c1.CC1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1.CNc1ccc(Oc2ccnc(NC(=O)CN3CCC(C)CC3)c2)cc1N
InChIInChI=1S/C31H38N6O2.C20H27N5O2.C11H13NS/c1-21-12-15-37(16-13-21)20-29(38)35-28-19-25(11-14-32-28)39-24-9-10-27-26(18-24)34-30(36(27)5)33-23-8-6-7-22(17-23)31(2,3)4;1-14-6-9-25(10-7-14)13-20(26)24-19-12-16(5-8-23-19)27-15-3-4-18(22-2)17(21)11-15;1-11(2,3)9-5-4-6-10(7-9)12-8-13/h6-11,14,17-19,21H,12-13,15-16,20H2,1-5H3,(H,33,34)(H,32,35,38);3-5,8,11-12,14,22H,6-7,9-10,13,21H2,1-2H3,(H,23,24,26);4-7H,1-3H3
InChIKeyKBPOHZDNDOSWQW-UHFFFAOYSA-N
MW1087.45 g/mol
LogP13.36
Rot. Bonds14

About N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene

N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene (PubChem CID 159087392) has the molecular formula C62H78N12O4S and a molecular weight of 1087.45 g/mol. Its IUPAC name is N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene.

Molecular Properties

Compound NameN-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene
PubChem CID159087392
Molecular FormulaC62H78N12O4S
Molecular Weight1087.45 g/mol
Exact Mass1086.60
IUPAC NameN-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene
SMILESCC(C)(C)c1cccc(N=C=S)c1.CC1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1.CNc1ccc(Oc2ccnc(NC(=O)CN3CCC(C)CC3)c2)cc1N
InChIInChI=1S/C31H38N6O2.C20H27N5O2.C11H13NS/c1-21-12-15-37(16-13-21)20-29(38)35-28-19-25(11-14-32-28)39-24-9-10-27-26(18-24)34-30(36(27)5)33-23-8-6-7-22(17-23)31(2,3)4;1-14-6-9-25(10-7-14)13-20(26)24-19-12-16(5-8-23-19)27-15-3-4-18(22-2)17(21)11-15;1-11(2,3)9-5-4-6-10(7-9)12-8-13/h6-11,14,17-19,21H,12-13,15-16,20H2,1-5H3,(H,33,34)(H,32,35,38);3-5,8,11-12,14,22H,6-7,9-10,13,21H2,1-2H3,(H,23,24,26);4-7H,1-3H3
InChIKeyKBPOHZDNDOSWQW-UHFFFAOYSA-N
XLogP13.36
TPSA189.18 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.45
LogP ≤ 513.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
CID 59790061
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 59790245
1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
CID 172955695
1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one
CID 159369842
N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
CID 59790124
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxolane-3-carboxamide
CID 59789993
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
CID 158421252
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 162200780
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
CID 159616371
(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol
CID 172944146
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene?
The IUPAC name of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene (CID 159087392) is N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene.
What is the SMILES notation for N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene?
The canonical SMILES for N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene is CC(C)(C)c1cccc(N=C=S)c1.CC1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1.CNc1ccc(Oc2ccnc(NC(=O)CN3CCC(C)CC3)c2)cc1N.
What is the InChIKey of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene?
The InChIKey is KBPOHZDNDOSWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2.C20H27N5O2.C11H13NS/c1-21-12-15-37(16-13-21)20-29(38)35-28-19-25(11-14-32-28)39-24-9-10-27-26(18-24)34-30(36(27)5)33-23-8-6-7-22(17-23)31(2,3)4;1-14-6-9-25(10-7-14)13-20(26)24-19-12-16(5-8-23-19)27-15-3-4-18(22-2)17(21)11-15;1-11(2,3)9-5-4-6-10(7-9)12-8-13/h6-11,14,17-19,21H,12-13,15-16,20H2,1-5H3,(H,33,34)(H,32,35,38);3-5,8,11-12,14,22H,6-7,9-10,13,21H2,1-2H3,(H,23,24,26);4-7H,1-3H3.
What are the key properties of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene?
N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene has a molecular weight of 1087.45 g/mol, XLogP of 13.36, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene is sourced from PubChem (CID 159087392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).