2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine

C47H60ClN11O4S — CID 171071177

IUPAC2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine
SMILESCNC1CCCCC1.N#Cc1ccc(O)cc1Cl.N/C(C=O)=C\C=C(/N)CNC=O.[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(N3CCCCC3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C26H30N6OS.C7H4ClNO.C7H11N3O2.C7H15N/c1-16-17(2)34-26-23(16)24(19-7-9-20(10-8-19)31-12-5-4-6-13-31)30-21(15-22-29-11-14-33-22)25(28)32(26)18(3)27;8-7-3-6(10)2-1-5(7)4-9;8-6(3-10-5-12)1-2-7(9)4-11;1-8-7-5-3-2-4-6-7/h7-11,14,21,27-28H,4-6,12-13,15H2,1-3H3;1-3,10H;1-2,4-5H,3,8-9H2,(H,10,12);7-8H,2-6H2,1H3/b27-18+,28-25+;;6-1-,7-2-;
InChIKeyMVIIBROPMDGKAT-XWQRMERGSA-N
MW910.59 g/mol
LogP7.66
Rot. Bonds10

About 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine

2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine (PubChem CID 171071177) has the molecular formula C47H60ClN11O4S and a molecular weight of 910.59 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine
PubChem CID171071177
Molecular FormulaC47H60ClN11O4S
Molecular Weight910.59 g/mol
Exact Mass909.42
IUPAC Name2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine
SMILESCNC1CCCCC1.N#Cc1ccc(O)cc1Cl.N/C(C=O)=C\C=C(/N)CNC=O.[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(N3CCCCC3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C26H30N6OS.C7H4ClNO.C7H11N3O2.C7H15N/c1-16-17(2)34-26-23(16)24(19-7-9-20(10-8-19)31-12-5-4-6-13-31)30-21(15-22-29-11-14-33-22)25(28)32(26)18(3)27;8-7-3-6(10)2-1-5(7)4-9;8-6(3-10-5-12)1-2-7(9)4-11;1-8-7-5-3-2-4-6-7/h7-11,14,21,27-28H,4-6,12-13,15H2,1-3H3;1-3,10H;1-2,4-5H,3,8-9H2,(H,10,12);7-8H,2-6H2,1H3/b27-18+,28-25+;;6-1-,7-2-;
InChIKeyMVIIBROPMDGKAT-XWQRMERGSA-N
XLogP7.66
TPSA246.83 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500910.59
LogP ≤ 57.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine (CID 171071177) is 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine is CNC1CCCCC1.N#Cc1ccc(O)cc1Cl.N/C(C=O)=C\C=C(/N)CNC=O.[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(N3CCCCC3)cc2)c2c1sc(C)c2C.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine?
The InChIKey is MVIIBROPMDGKAT-XWQRMERGSA-N. The full InChI is InChI=1S/C26H30N6OS.C7H4ClNO.C7H11N3O2.C7H15N/c1-16-17(2)34-26-23(16)24(19-7-9-20(10-8-19)31-12-5-4-6-13-31)30-21(15-22-29-11-14-33-22)25(28)32(26)18(3)27;8-7-3-6(10)2-1-5(7)4-9;8-6(3-10-5-12)1-2-7(9)4-11;1-8-7-5-3-2-4-6-7/h7-11,14,21,27-28H,4-6,12-13,15H2,1-3H3;1-3,10H;1-2,4-5H,3,8-9H2,(H,10,12);7-8H,2-6H2,1H3/b27-18+,28-25+;;6-1-,7-2-;.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine?
2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine has a molecular weight of 910.59 g/mol, XLogP of 7.66, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybenzonitrile;N-[(2Z,4Z)-2,5-diamino-6-oxohexa-2,4-dienyl]formamide;1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;N-methylcyclohexanamine is sourced from PubChem (CID 171071177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).