N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

C16H22N6O2S — CID 72890602

IUPACN-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2csc(C)n2)CN1Cc1ncc[nH]1
InChIInChI=1S/C16H22N6O2S/c1-3-17-16(24)13-6-11(7-22(13)8-14-18-4-5-19-14)21-15(23)12-9-25-10(2)20-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,17,24)(H,18,19)(H,21,23)/t11-,13+/m1/s1
InChIKeyMYKFMDQBXPHJAT-YPMHNXCESA-N
MW362.46 g/mol
LogP0.68
Rot. Bonds6

About N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 72890602) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID72890602
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC NameN-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2csc(C)n2)CN1Cc1ncc[nH]1
InChIInChI=1S/C16H22N6O2S/c1-3-17-16(24)13-6-11(7-22(13)8-14-18-4-5-19-14)21-15(23)12-9-25-10(2)20-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,17,24)(H,18,19)(H,21,23)/t11-,13+/m1/s1
InChIKeyMYKFMDQBXPHJAT-YPMHNXCESA-N
XLogP0.68
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-N-ethyl-4-[[2-(4-hydroxyphenyl)acetyl]amino]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72880480
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propan-2-ylsulfanylethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
CID 72911113
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 72852892
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 72868430
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 72865561
(2S,4S)-N-ethyl-4-[(5-methylthiophene-3-carbonyl)amino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 72842223
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 72919904
N-[(3R,5S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 72855563
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 72935005
(2S,4S)-N-ethyl-4-(furan-3-carbonylamino)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72885911
N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 72908397
N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1H-imidazole-2-carboxamide
CID 72856018

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide (CID 72890602) is N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2csc(C)n2)CN1Cc1ncc[nH]1.
What is the InChIKey of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MYKFMDQBXPHJAT-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-3-17-16(24)13-6-11(7-22(13)8-14-18-4-5-19-14)21-15(23)12-9-25-10(2)20-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,17,24)(H,18,19)(H,21,23)/t11-,13+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72890602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).