cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile

C17H19N3S — CID 124733214

IUPACcis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCc1[nH]c(S[C@@H]2CC[C@H](C#N)C2)nc1Cc1ccccc1
InChIInChI=1S/C17H19N3S/c1-12-16(10-13-5-3-2-4-6-13)20-17(19-12)21-15-8-7-14(9-15)11-18/h2-6,14-15H,7-10H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyKRFDJBUGGVTFIT-LSDHHAIUSA-N
MW297.43 g/mol
LogP4.09
Rot. Bonds4

About cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile

cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile (PubChem CID 124733214) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile
PubChem CID124733214
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Namecis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCc1[nH]c(S[C@@H]2CC[C@H](C#N)C2)nc1Cc1ccccc1
InChIInChI=1S/C17H19N3S/c1-12-16(10-13-5-3-2-4-6-13)20-17(19-12)21-15-8-7-14(9-15)11-18/h2-6,14-15H,7-10H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyKRFDJBUGGVTFIT-LSDHHAIUSA-N
XLogP4.09
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile?
The IUPAC name of cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile (CID 124733214) is cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile?
The canonical SMILES for cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile is Cc1[nH]c(S[C@@H]2CC[C@H](C#N)C2)nc1Cc1ccccc1.
What is the InChIKey of cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile?
The InChIKey is KRFDJBUGGVTFIT-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19N3S/c1-12-16(10-13-5-3-2-4-6-13)20-17(19-12)21-15-8-7-14(9-15)11-18/h2-6,14-15H,7-10H2,1H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile?
cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile has a molecular weight of 297.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 124733214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).