2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole

C47H56ClN11O4S — CID 171071612

IUPAC2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole
SMILESCc1ncco1.N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=NC/C(=N\[H])N(/C(C)=N/[H])c5sc(C)c(C)c54)cn3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H47N9O2S.C7H4ClNO.C4H5NO/c1-22-23(2)48-35-32(22)33(42-19-30(40)45(35)24(3)37)26-10-13-31(41-18-26)47-20-25-16-36(17-25)14-7-15-44(21-36)29(39)12-11-28(38)34(46)43-27-8-5-4-6-9-27;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h10-13,18,25,27,37-40H,4-9,14-17,19-21H2,1-3H3,(H,43,46);1-3,10H;2-3H,1H3/b12-11-,37-24+,38-28-,39-29-,40-30+;;
InChIKeyGSSMHDKIMSXUTM-SDINCGCXSA-N
MW906.56 g/mol
LogP9.17
Rot. Bonds8

About 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole

2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole (PubChem CID 171071612) has the molecular formula C47H56ClN11O4S and a molecular weight of 906.56 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole
PubChem CID171071612
Molecular FormulaC47H56ClN11O4S
Molecular Weight906.56 g/mol
Exact Mass905.39
IUPAC Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole
SMILESCc1ncco1.N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=NC/C(=N\[H])N(/C(C)=N/[H])c5sc(C)c(C)c54)cn3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H47N9O2S.C7H4ClNO.C4H5NO/c1-22-23(2)48-35-32(22)33(42-19-30(40)45(35)24(3)37)26-10-13-31(41-18-26)47-20-25-16-36(17-25)14-7-15-44(21-36)29(39)12-11-28(38)34(46)43-27-8-5-4-6-9-27;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h10-13,18,25,27,37-40H,4-9,14-17,19-21H2,1-3H3,(H,43,46);1-3,10H;2-3H,1H3/b12-11-,37-24+,38-28-,39-29-,40-30+;;
InChIKeyGSSMHDKIMSXUTM-SDINCGCXSA-N
XLogP9.17
TPSA235.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500906.56
LogP ≤ 59.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole (CID 171071612) is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole is Cc1ncco1.N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=NC/C(=N\[H])N(/C(C)=N/[H])c5sc(C)c(C)c54)cn3)C2)C1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole?
The InChIKey is GSSMHDKIMSXUTM-SDINCGCXSA-N. The full InChI is InChI=1S/C36H47N9O2S.C7H4ClNO.C4H5NO/c1-22-23(2)48-35-32(22)33(42-19-30(40)45(35)24(3)37)26-10-13-31(41-18-26)47-20-25-16-36(17-25)14-7-15-44(21-36)29(39)12-11-28(38)34(46)43-27-8-5-4-6-9-27;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h10-13,18,25,27,37-40H,4-9,14-17,19-21H2,1-3H3,(H,43,46);1-3,10H;2-3H,1H3/b12-11-,37-24+,38-28-,39-29-,40-30+;;.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole?
2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole has a molecular weight of 906.56 g/mol, XLogP of 9.17, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-5-[2-[[5-(1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl)-2-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]-2,5-diiminopent-3-enamide;2-methyl-1,3-oxazole is sourced from PubChem (CID 171071612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).