N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

C16H27N5O2S — CID 72911113

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2ncc[nH]2)CN1CCSC(C)C
InChIInChI=1S/C16H27N5O2S/c1-4-17-15(22)13-9-12(10-21(13)7-8-24-11(2)3)20-16(23)14-18-5-6-19-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,23)/t12-,13-/m0/s1
InChIKeyFFNMDHVWLRFUBM-STQMWFEESA-N
MW353.49 g/mol
LogP0.86
Rot. Bonds8

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide (PubChem CID 72911113) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
PubChem CID72911113
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2ncc[nH]2)CN1CCSC(C)C
InChIInChI=1S/C16H27N5O2S/c1-4-17-15(22)13-9-12(10-21(13)7-8-24-11(2)3)20-16(23)14-18-5-6-19-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,23)/t12-,13-/m0/s1
InChIKeyFFNMDHVWLRFUBM-STQMWFEESA-N
XLogP0.86
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 72890602
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 72862078
N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1H-imidazole-2-carboxamide
CID 72856018
(2S,4R)-N-ethyl-4-[[2-(4-hydroxyphenyl)acetyl]amino]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72880480
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 72865561
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
CID 72935394
5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
CID 72921865
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
CID 72933843
N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 72902303
N-[(3S,5S)-5-(ethylcarbamoyl)-1-pent-2-ynylpyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
CID 72844793
N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 72907535
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
CID 72857859

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide (CID 72911113) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ncc[nH]2)CN1CCSC(C)C.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide?
The InChIKey is FFNMDHVWLRFUBM-STQMWFEESA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-4-17-15(22)13-9-12(10-21(13)7-8-24-11(2)3)20-16(23)14-18-5-6-19-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,23)/t12-,13-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 72911113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).