2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide

C16H21N3O2S — CID 111560551

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
SMILESCC(SCC(=O)NCC1(O)CCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H21N3O2S/c1-11(15-18-12-5-2-3-6-13(12)19-15)22-9-14(20)17-10-16(21)7-4-8-16/h2-3,5-6,11,21H,4,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyKLIFAKZDHGICIB-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.39
Rot. Bonds6

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide (PubChem CID 111560551) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
PubChem CID111560551
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
SMILESCC(SCC(=O)NCC1(O)CCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H21N3O2S/c1-11(15-18-12-5-2-3-6-13(12)19-15)22-9-14(20)17-10-16(21)7-4-8-16/h2-3,5-6,11,21H,4,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyKLIFAKZDHGICIB-UHFFFAOYSA-N
XLogP2.39
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 78770485
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
CID 119352431
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(2-ethylcyclohexyl)acetamide
CID 78864043
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
N-[2-(aminomethyl)cyclohexyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119610093
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
CID 119525884
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119522351
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(3-bromophenyl)acetamide
CID 8713855

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide (CID 111560551) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide is CC(SCC(=O)NCC1(O)CCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?
The InChIKey is KLIFAKZDHGICIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(15-18-12-5-2-3-6-13(12)19-15)22-9-14(20)17-10-16(21)7-4-8-16/h2-3,5-6,11,21H,4,7-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide is sourced from PubChem (CID 111560551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).