N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide

C23H29N3O5S — CID 35397680

IUPACN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1cc(OC)c(OC)c(OC)c1)n(C)c(=O)n2C
InChIInChI=1S/C23H29N3O5S/c1-7-8-9-32-20-13-17-16(25(2)23(28)26(17)3)12-15(20)24-22(27)14-10-18(29-4)21(31-6)19(11-14)30-5/h10-13H,7-9H2,1-6H3,(H,24,27)
InChIKeyGYWJNPBGCQROIL-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.05
Rot. Bonds9

About N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide

N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide (PubChem CID 35397680) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide
PubChem CID35397680
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1cc(OC)c(OC)c(OC)c1)n(C)c(=O)n2C
InChIInChI=1S/C23H29N3O5S/c1-7-8-9-32-20-13-17-16(25(2)23(28)26(17)3)12-15(20)24-22(27)14-10-18(29-4)21(31-6)19(11-14)30-5/h10-13H,7-9H2,1-6H3,(H,24,27)
InChIKeyGYWJNPBGCQROIL-UHFFFAOYSA-N
XLogP4.05
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide (CID 35397680) is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide is CCCCSc1cc2c(cc1NC(=O)c1cc(OC)c(OC)c(OC)c1)n(C)c(=O)n2C.
What is the InChIKey of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is GYWJNPBGCQROIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-7-8-9-32-20-13-17-16(25(2)23(28)26(17)3)12-15(20)24-22(27)14-10-18(29-4)21(31-6)19(11-14)30-5/h10-13H,7-9H2,1-6H3,(H,24,27).
What are the key properties of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide?
N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 459.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 35397680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).