(2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

C17H23N5O2S — CID 72895326

IUPAC(2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2ccnc2)CN1Cc1ccsc1
InChIInChI=1S/C17H23N5O2S/c1-2-19-17(24)15-7-14(9-22(15)8-13-3-6-25-11-13)20-16(23)10-21-5-4-18-12-21/h3-6,11-12,14-15H,2,7-10H2,1H3,(H,19,24)(H,20,23)/t14-,15-/m0/s1
InChIKeyWJICVSYICMZFSH-GJZGRUSLSA-N
MW361.47 g/mol
LogP0.84
Rot. Bonds7

About (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 72895326) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID72895326
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2ccnc2)CN1Cc1ccsc1
InChIInChI=1S/C17H23N5O2S/c1-2-19-17(24)15-7-14(9-22(15)8-13-3-6-25-11-13)20-16(23)10-21-5-4-18-12-21/h3-6,11-12,14-15H,2,7-10H2,1H3,(H,19,24)(H,20,23)/t14-,15-/m0/s1
InChIKeyWJICVSYICMZFSH-GJZGRUSLSA-N
XLogP0.84
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 45829758
3-(1-Imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 47253563
N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 53501483
N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 71688563
N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
CID 95216579
N-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 56453328
4-imidazol-1-yl-1-(thiophene-3-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 155873868
(2S,4R)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide
CID 56714267
N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
CID 56754200
N-(3-imidazol-1-ylpropyl)-6-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126466861
1-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 131658540
N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 11632360

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide (CID 72895326) is (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2ccnc2)CN1Cc1ccsc1.
What is the InChIKey of (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is WJICVSYICMZFSH-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-2-19-17(24)15-7-14(9-22(15)8-13-3-6-25-11-13)20-16(23)10-21-5-4-18-12-21/h3-6,11-12,14-15H,2,7-10H2,1H3,(H,19,24)(H,20,23)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-4-[(2-imidazol-1-ylacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72895326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).