N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide

C62H86N4O5S2 — CID 159184817

IUPACN-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
SMILESCCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCNC#N)cc1
InChIInChI=1S/C34H48N2O3S.C28H38N2O2S/c1-5-6-12-16-33(37)36(26-35)23-14-11-9-7-8-10-13-15-31-30-22-21-29(39-4)24-32(30)40-25-34(31,2)27-17-19-28(38-3)20-18-27;1-28(22-12-14-23(31-2)15-13-22)20-33-27-19-24(32-3)16-17-25(27)26(28)11-9-7-5-4-6-8-10-18-30-21-29/h17-22,24,31H,5-16,23,25H2,1-4H3;12-17,19,26,30H,4-11,18,20H2,1-3H3
InChIKeyKNIVASVWRPQSFI-UHFFFAOYSA-N
MW1031.53 g/mol
LogP15.90
Rot. Bonds30

About N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide

N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide (PubChem CID 159184817) has the molecular formula C62H86N4O5S2 and a molecular weight of 1031.53 g/mol. Its IUPAC name is N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide.

Molecular Properties

Compound NameN-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
PubChem CID159184817
Molecular FormulaC62H86N4O5S2
Molecular Weight1031.53 g/mol
Exact Mass1030.60
IUPAC NameN-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
SMILESCCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCNC#N)cc1
InChIInChI=1S/C34H48N2O3S.C28H38N2O2S/c1-5-6-12-16-33(37)36(26-35)23-14-11-9-7-8-10-13-15-31-30-22-21-29(39-4)24-32(30)40-25-34(31,2)27-17-19-28(38-3)20-18-27;1-28(22-12-14-23(31-2)15-13-22)20-33-27-19-24(32-3)16-17-25(27)26(28)11-9-7-5-4-6-8-10-18-30-21-29/h17-22,24,31H,5-16,23,25H2,1-4H3;12-17,19,26,30H,4-11,18,20H2,1-3H3
InChIKeyKNIVASVWRPQSFI-UHFFFAOYSA-N
XLogP15.90
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.53
LogP ≤ 515.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
The IUPAC name of N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide (CID 159184817) is N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide.
What is the SMILES notation for N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
The canonical SMILES for N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide is CCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCNC#N)cc1.
What is the InChIKey of N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
The InChIKey is KNIVASVWRPQSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3S.C28H38N2O2S/c1-5-6-12-16-33(37)36(26-35)23-14-11-9-7-8-10-13-15-31-30-22-21-29(39-4)24-32(30)40-25-34(31,2)27-17-19-28(38-3)20-18-27;1-28(22-12-14-23(31-2)15-13-22)20-33-27-19-24(32-3)16-17-25(27)26(28)11-9-7-5-4-6-8-10-18-30-21-29/h17-22,24,31H,5-16,23,25H2,1-4H3;12-17,19,26,30H,4-11,18,20H2,1-3H3.
What are the key properties of N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide has a molecular weight of 1031.53 g/mol, XLogP of 15.90, 30 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide is sourced from PubChem (CID 159184817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).