2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide

C21H30N4OS — CID 5279313

IUPAC2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide
SMILESCC(C)c1nc(SCC(N)=O)n(Cc2ccncc2)c1CC1CCCCC1
InChIInChI=1S/C21H30N4OS/c1-15(2)20-18(12-16-6-4-3-5-7-16)25(13-17-8-10-23-11-9-17)21(24-20)27-14-19(22)26/h8-11,15-16H,3-7,12-14H2,1-2H3,(H2,22,26)
InChIKeySWIITVPSQKPMFO-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.15
Rot. Bonds8

About 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide

2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 5279313) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide
PubChem CID5279313
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide
SMILESCC(C)c1nc(SCC(N)=O)n(Cc2ccncc2)c1CC1CCCCC1
InChIInChI=1S/C21H30N4OS/c1-15(2)20-18(12-16-6-4-3-5-7-16)25(13-17-8-10-23-11-9-17)21(24-20)27-14-19(22)26/h8-11,15-16H,3-7,12-14H2,1-2H3,(H2,22,26)
InChIKeySWIITVPSQKPMFO-UHFFFAOYSA-N
XLogP4.15
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide (CID 5279313) is 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide is CC(C)c1nc(SCC(N)=O)n(Cc2ccncc2)c1CC1CCCCC1.
What is the InChIKey of 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is SWIITVPSQKPMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-15(2)20-18(12-16-6-4-3-5-7-16)25(13-17-8-10-23-11-9-17)21(24-20)27-14-19(22)26/h8-11,15-16H,3-7,12-14H2,1-2H3,(H2,22,26).
What are the key properties of 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide?
2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 386.57 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclohexylmethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 5279313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).