2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole

C47H54ClN11O4S — CID 171071633

IUPAC2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole
SMILESCc1ncco1.N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=NCc5nnc(C)n5-c5sc(C)c(C)c54)nc3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H45N9O2S.C7H4ClNO.C4H5NO/c1-22-23(2)48-35-32(22)33(40-19-31-43-42-24(3)45(31)35)29-12-10-27(18-39-29)47-20-25-16-36(17-25)14-7-15-44(21-36)30(38)13-11-28(37)34(46)41-26-8-5-4-6-9-26;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h10-13,18,25-26,37-38H,4-9,14-17,19-21H2,1-3H3,(H,41,46);1-3,10H;2-3H,1H3/b13-11-,37-28-,38-30-;;
InChIKeyDAUQZSQRKTZEBI-YSVDDTRISA-N
MW904.54 g/mol
LogP8.77
Rot. Bonds8

About 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole

2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole (PubChem CID 171071633) has the molecular formula C47H54ClN11O4S and a molecular weight of 904.54 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole
PubChem CID171071633
Molecular FormulaC47H54ClN11O4S
Molecular Weight904.54 g/mol
Exact Mass903.38
IUPAC Name2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole
SMILESCc1ncco1.N#Cc1ccc(O)cc1Cl.[H]/N=C(/C=C\C(=N\[H])N1CCCC2(CC(COc3ccc(C4=NCc5nnc(C)n5-c5sc(C)c(C)c54)nc3)C2)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H45N9O2S.C7H4ClNO.C4H5NO/c1-22-23(2)48-35-32(22)33(40-19-31-43-42-24(3)45(31)35)29-12-10-27(18-39-29)47-20-25-16-36(17-25)14-7-15-44(21-36)30(38)13-11-28(37)34(46)41-26-8-5-4-6-9-26;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h10-13,18,25-26,37-38H,4-9,14-17,19-21H2,1-3H3,(H,41,46);1-3,10H;2-3H,1H3/b13-11-,37-28-,38-30-;;
InChIKeyDAUQZSQRKTZEBI-YSVDDTRISA-N
XLogP8.77
TPSA215.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.54
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole (CID 171071633) is 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-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=NCc5nnc(C)n5-c5sc(C)c(C)c54)nc3)C2)C1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole?
The InChIKey is DAUQZSQRKTZEBI-YSVDDTRISA-N. The full InChI is InChI=1S/C36H45N9O2S.C7H4ClNO.C4H5NO/c1-22-23(2)48-35-32(22)33(40-19-31-43-42-24(3)45(31)35)29-12-10-27(18-39-29)47-20-25-16-36(17-25)14-7-15-44(21-36)30(38)13-11-28(37)34(46)41-26-8-5-4-6-9-26;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h10-13,18,25-26,37-38H,4-9,14-17,19-21H2,1-3H3,(H,41,46);1-3,10H;2-3H,1H3/b13-11-,37-28-,38-30-;;.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole?
2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole has a molecular weight of 904.54 g/mol, XLogP of 8.77, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybenzonitrile;(Z)-N-cyclohexyl-2,5-diimino-5-[2-[[6-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-3-pyridinyl]oxymethyl]-6-azaspiro[3.5]nonan-6-yl]pent-3-enamide;2-methyl-1,3-oxazole is sourced from PubChem (CID 171071633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).