2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

C30H37ClFN3O3S — CID 42606852

IUPAC2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCOc1ccc(SCc2nc3cc(F)c(Cl)cc3n2C(C(=O)NC2CCCCC2)C2CCCCC2)cc1OC
InChIInChI=1S/C30H37ClFN3O3S/c1-37-26-14-13-21(15-27(26)38-2)39-18-28-34-24-17-23(32)22(31)16-25(24)35(28)29(19-9-5-3-6-10-19)30(36)33-20-11-7-4-8-12-20/h13-17,19-20,29H,3-12,18H2,1-2H3,(H,33,36)
InChIKeyKALMGYVDQWSXHV-UHFFFAOYSA-N
MW574.16 g/mol
LogP7.71
Rot. Bonds9

About 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide

2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (PubChem CID 42606852) has the molecular formula C30H37ClFN3O3S and a molecular weight of 574.16 g/mol. Its IUPAC name is 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
PubChem CID42606852
Molecular FormulaC30H37ClFN3O3S
Molecular Weight574.16 g/mol
Exact Mass573.22
IUPAC Name2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide
SMILESCOc1ccc(SCc2nc3cc(F)c(Cl)cc3n2C(C(=O)NC2CCCCC2)C2CCCCC2)cc1OC
InChIInChI=1S/C30H37ClFN3O3S/c1-37-26-14-13-21(15-27(26)38-2)39-18-28-34-24-17-23(32)22(31)16-25(24)35(28)29(19-9-5-3-6-10-19)30(36)33-20-11-7-4-8-12-20/h13-17,19-20,29H,3-12,18H2,1-2H3,(H,33,36)
InChIKeyKALMGYVDQWSXHV-UHFFFAOYSA-N
XLogP7.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.16
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The IUPAC name of 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide (CID 42606852) is 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide.
What is the SMILES notation for 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The canonical SMILES for 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is COc1ccc(SCc2nc3cc(F)c(Cl)cc3n2C(C(=O)NC2CCCCC2)C2CCCCC2)cc1OC.
What is the InChIKey of 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
The InChIKey is KALMGYVDQWSXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN3O3S/c1-37-26-14-13-21(15-27(26)38-2)39-18-28-34-24-17-23(32)22(31)16-25(24)35(28)29(19-9-5-3-6-10-19)30(36)33-20-11-7-4-8-12-20/h13-17,19-20,29H,3-12,18H2,1-2H3,(H,33,36).
What are the key properties of 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide?
2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide has a molecular weight of 574.16 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-fluorobenzimidazol-1-yl]-N,2-dicyclohexylacetamide is sourced from PubChem (CID 42606852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).