N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

C17H22FN3OS2 — CID 128972408

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)s1
InChIInChI=1S/C17H22FN3OS2/c1-11-16(24-12(2)19-11)17(22)20(3)9-14-7-13(18)8-21(14)10-15-5-4-6-23-15/h4-6,13-14H,7-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyLVLQGKQUVSPLEW-KBPBESRZSA-N
MW367.52 g/mol
LogP3.51
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 128972408) has the molecular formula C17H22FN3OS2 and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID128972408
Molecular FormulaC17H22FN3OS2
Molecular Weight367.52 g/mol
Exact Mass367.12
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)s1
InChIInChI=1S/C17H22FN3OS2/c1-11-16(24-12(2)19-11)17(22)20(3)9-14-7-13(18)8-21(14)10-15-5-4-6-23-15/h4-6,13-14H,7-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyLVLQGKQUVSPLEW-KBPBESRZSA-N
XLogP3.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-(tetrazol-1-yl)acetamide
CID 128973042
5-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 120905352
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 119030851
[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol
CID 128974310
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 129006478
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
CID 128990772
N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,5-dimethylpyrazine-2-carboxamide
CID 128991100
1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
CID 128991026
5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 122055535
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 128969461
N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide
CID 128991114
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 154799696

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide (CID 128972408) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)s1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is LVLQGKQUVSPLEW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FN3OS2/c1-11-16(24-12(2)19-11)17(22)20(3)9-14-7-13(18)8-21(14)10-15-5-4-6-23-15/h4-6,13-14H,7-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 128972408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).