(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C17H20N4OS — CID 125431340

IUPAC(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCc1nccn1CCNC(=O)C[C@@H](c1ccsc1)n1cccc1
InChIInChI=1S/C17H20N4OS/c1-14-18-5-9-20(14)10-6-19-17(22)12-16(15-4-11-23-13-15)21-7-2-3-8-21/h2-5,7-9,11,13,16H,6,10,12H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyYHDZGZREVDPGDK-INIZCTEOSA-N
MW328.44 g/mol
LogP2.85
Rot. Bonds7

About (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 125431340) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID125431340
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCc1nccn1CCNC(=O)C[C@@H](c1ccsc1)n1cccc1
InChIInChI=1S/C17H20N4OS/c1-14-18-5-9-20(14)10-6-19-17(22)12-16(15-4-11-23-13-15)21-7-2-3-8-21/h2-5,7-9,11,13,16H,6,10,12H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyYHDZGZREVDPGDK-INIZCTEOSA-N
XLogP2.85
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432260
(3R)-N-pyridin-2-yl-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125124241
(3R)-N-(2-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434250
(3R)-N-(1H-imidazol-2-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431879
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121239017
(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide
CID 124879790
3-(furan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-phenylpropanamide
CID 91768167
N-(6-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962816
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963487
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963508
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride
CID 119869283
5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 91953270

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 125431340) is (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is Cc1nccn1CCNC(=O)C[C@@H](c1ccsc1)n1cccc1.
What is the InChIKey of (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is YHDZGZREVDPGDK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-14-18-5-9-20(14)10-6-19-17(22)12-16(15-4-11-23-13-15)21-7-2-3-8-21/h2-5,7-9,11,13,16H,6,10,12H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 328.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125431340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).