N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

C17H22N6O2S — CID 72933843

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(C)nc2)CN1Cc1nccs1
InChIInChI=1S/C17H22N6O2S/c1-3-18-17(25)14-6-13(9-23(14)10-15-19-4-5-26-15)22-16(24)12-7-20-11(2)21-8-12/h4-5,7-8,13-14H,3,6,9-10H2,1-2H3,(H,18,25)(H,22,24)/t13-,14-/m0/s1
InChIKeyHEJUDIXYZLTLBQ-KBPBESRZSA-N
MW374.47 g/mol
LogP0.75
Rot. Bonds6

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide (PubChem CID 72933843) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
PubChem CID72933843
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(C)nc2)CN1Cc1nccs1
InChIInChI=1S/C17H22N6O2S/c1-3-18-17(25)14-6-13(9-23(14)10-15-19-4-5-26-15)22-16(24)12-7-20-11(2)21-8-12/h4-5,7-8,13-14H,3,6,9-10H2,1-2H3,(H,18,25)(H,22,24)/t13-,14-/m0/s1
InChIKeyHEJUDIXYZLTLBQ-KBPBESRZSA-N
XLogP0.75
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-N-ethyl-4-[(5-methylthiophene-3-carbonyl)amino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 72842223
(2S,4S)-N-ethyl-4-(furan-3-carbonylamino)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72885911
N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1H-imidazole-2-carboxamide
CID 72856018
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-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
CID 72880705
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,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 72907895
(2S,4R)-N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide
CID 72935786
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 72935005
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 72919904
N-[(3S,5S)-5-(ethylcarbamoyl)-1-pent-2-ynylpyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
CID 72844793

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide (CID 72933843) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(C)nc2)CN1Cc1nccs1.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is HEJUDIXYZLTLBQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-3-18-17(25)14-6-13(9-23(14)10-15-19-4-5-26-15)22-16(24)12-7-20-11(2)21-8-12/h4-5,7-8,13-14H,3,6,9-10H2,1-2H3,(H,18,25)(H,22,24)/t13-,14-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 72933843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).