N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

C21H30N4O2S — CID 650287

IUPACN-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)24-18(26)13-25-17-12-8-7-11-16(17)23-20(25)28-14-19(27)22-15-9-5-4-6-10-15/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,22,27)(H,24,26)
InChIKeyOPPHAFWPTVFMEK-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.49
Rot. Bonds6

About N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 650287) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID650287
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)24-18(26)13-25-17-12-8-7-11-16(17)23-20(25)28-14-19(27)22-15-9-5-4-6-10-15/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,22,27)(H,24,26)
InChIKeyOPPHAFWPTVFMEK-UHFFFAOYSA-N
XLogP3.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (CID 650287) is N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21.
What is the InChIKey of N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is OPPHAFWPTVFMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-21(2,3)24-18(26)13-25-17-12-8-7-11-16(17)23-20(25)28-14-19(27)22-15-9-5-4-6-10-15/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,22,27)(H,24,26).
What are the key properties of N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 650287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).