2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide

C20H30N4O2S — CID 3224806

IUPAC2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H30N4O2S/c1-13(2)21-18(25)12-27-20-22-16-9-7-8-10-17(16)23(20)11-19(26)24(14(3)4)15(5)6/h7-10,13-15H,11-12H2,1-6H3,(H,21,25)
InChIKeyQPTYHULUPUNBAL-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.30
Rot. Bonds8

About 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide

2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 3224806) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID3224806
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H30N4O2S/c1-13(2)21-18(25)12-27-20-22-16-9-7-8-10-17(16)23(20)11-19(26)24(14(3)4)15(5)6/h7-10,13-15H,11-12H2,1-6H3,(H,21,25)
InChIKeyQPTYHULUPUNBAL-UHFFFAOYSA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide (CID 3224806) is 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is QPTYHULUPUNBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-13(2)21-18(25)12-27-20-22-16-9-7-8-10-17(16)23(20)11-19(26)24(14(3)4)15(5)6/h7-10,13-15H,11-12H2,1-6H3,(H,21,25).
What are the key properties of 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 390.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 3224806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).