N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide

C23H27N7O3S — CID 1261825

IUPACN-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide
SMILESCn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)NC3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C23H27N7O3S/c1-27-18-19(28(2)23(33)29(3)20(18)32)26-21(27)34-22-25-15-11-7-8-12-16(15)30(22)13-17(31)24-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,24,31)
InChIKeyRZMUZKFDZXCPER-UHFFFAOYSA-N
MW481.58 g/mol
LogP1.92
Rot. Bonds5

About N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide

N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 1261825) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide
PubChem CID1261825
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC NameN-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide
SMILESCn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)NC3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C23H27N7O3S/c1-27-18-19(28(2)23(33)29(3)20(18)32)26-21(27)34-22-25-15-11-7-8-12-16(15)30(22)13-17(31)24-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,24,31)
InChIKeyRZMUZKFDZXCPER-UHFFFAOYSA-N
XLogP1.92
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-cyclopentyl-2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3224649
2-[2-(2-amino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-cyclohexylacetamide
CID 3224652
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 24793357
N-cyclohexyl-2-(2-propylbenzimidazol-1-yl)acetamide
CID 17028657
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
CID 654945
N-cyclohexyl-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030701
N-cyclooctyl-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 22110617
N-cyclopentyl-2-[2-(ethylamino)benzimidazol-1-yl]acetamide
CID 82359517
N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide (CID 1261825) is N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide is Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)NC3CCCCC3)n2C)n(C)c1=O.
What is the InChIKey of N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is RZMUZKFDZXCPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-27-18-19(28(2)23(33)29(3)20(18)32)26-21(27)34-22-25-15-11-7-8-12-16(15)30(22)13-17(31)24-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,24,31).
What are the key properties of N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide?
N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 481.58 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 1261825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).