N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide

C17H20F2N4OS — CID 52508272

IUPACN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCNc1snc(C)c1C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H20F2N4OS/c1-10-15(17(20-2)25-22-10)16(24)21-8-11-5-6-23(9-11)12-3-4-13(18)14(19)7-12/h3-4,7,11,20H,5-6,8-9H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeySZZIDJROYSYTNX-NSHDSACASA-N
MW366.44 g/mol
LogP3.03
Rot. Bonds5

About N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide

N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (PubChem CID 52508272) has the molecular formula C17H20F2N4OS and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
PubChem CID52508272
Molecular FormulaC17H20F2N4OS
Molecular Weight366.44 g/mol
Exact Mass366.13
IUPAC NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCNc1snc(C)c1C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H20F2N4OS/c1-10-15(17(20-2)25-22-10)16(24)21-8-11-5-6-23(9-11)12-3-4-13(18)14(19)7-12/h3-4,7,11,20H,5-6,8-9H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeySZZIDJROYSYTNX-NSHDSACASA-N
XLogP3.03
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
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N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 55950311
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
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N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
CID 71884722
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide
CID 95586466
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95254448
tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate
CID 99788541
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (CID 52508272) is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is CNc1snc(C)c1C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is SZZIDJROYSYTNX-NSHDSACASA-N. The full InChI is InChI=1S/C17H20F2N4OS/c1-10-15(17(20-2)25-22-10)16(24)21-8-11-5-6-23(9-11)12-3-4-13(18)14(19)7-12/h3-4,7,11,20H,5-6,8-9H2,1-2H3,(H,21,24)/t11-/m0/s1.
What are the key properties of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 52508272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).