N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide

C19H27N5O2S — CID 119479856

IUPACN-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCCC(C(=O)NCCN)C1
InChIInChI=1S/C19H27N5O2S/c1-27-13-17-22-15-6-2-3-7-16(15)24(17)12-18(25)23-10-4-5-14(11-23)19(26)21-9-8-20/h2-3,6-7,14H,4-5,8-13,20H2,1H3,(H,21,26)
InChIKeyJOCFBWSREDVKMB-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.21
Rot. Bonds7

About N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide

N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide (PubChem CID 119479856) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide
PubChem CID119479856
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCCC(C(=O)NCCN)C1
InChIInChI=1S/C19H27N5O2S/c1-27-13-17-22-15-6-2-3-7-16(15)24(17)12-18(25)23-10-4-5-14(11-23)19(26)21-9-8-20/h2-3,6-7,14H,4-5,8-13,20H2,1H3,(H,21,26)
InChIKeyJOCFBWSREDVKMB-UHFFFAOYSA-N
XLogP1.21
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-4-carboxamide
CID 32978761
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 16981590
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981751
(3R)-1-acetyl-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 95235828
1-(4-benzylpiperidin-1-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 32977619
N-[3-(1-methylbenzimidazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
CID 72904958
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 86944846
(3R)-1-(2-methoxyacetyl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 97116576
(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 94366754

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide (CID 119479856) is N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide is CSCc1nc2ccccc2n1CC(=O)N1CCCC(C(=O)NCCN)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide?
The InChIKey is JOCFBWSREDVKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-27-13-17-22-15-6-2-3-7-16(15)24(17)12-18(25)23-10-4-5-14(11-23)19(26)21-9-8-20/h2-3,6-7,14H,4-5,8-13,20H2,1H3,(H,21,26).
What are the key properties of N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide?
N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide has a molecular weight of 389.53 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 119479856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).