5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide

C21H20ClN5O3S — CID 159112847

IUPAC5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN1C[C@H](NC(=O)c2ccc(-n3ccncc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C21H20ClN5O3S/c1-26-11-15(16(12-26)25-21(30)17-6-7-18(22)31-17)24-20(29)13-2-4-14(5-3-13)27-9-8-23-10-19(27)28/h2-10,15-16H,11-12H2,1H3,(H,24,29)(H,25,30)/t15-,16+/m0/s1
InChIKeyKESFIRWZDHLIQG-JKSUJKDBSA-N
MW457.94 g/mol
LogP1.79
Rot. Bonds5

About 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 159112847) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID159112847
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN1C[C@H](NC(=O)c2ccc(-n3ccncc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C21H20ClN5O3S/c1-26-11-15(16(12-26)25-21(30)17-6-7-18(22)31-17)24-20(29)13-2-4-14(5-3-13)27-9-8-23-10-19(27)28/h2-10,15-16H,11-12H2,1H3,(H,24,29)(H,25,30)/t15-,16+/m0/s1
InChIKeyKESFIRWZDHLIQG-JKSUJKDBSA-N
XLogP1.79
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide;sulfane
CID 169424051
N-[2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclopentyl]-4-(2-oxopyrazin-1-yl)benzamide
CID 18453267
5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)phenyl]carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 157373957
N-[(3R)-1-acetyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 58845319
5-chloro-N-[1-(cyclopropanecarbonyl)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]thiophene-2-carboxamide
CID 67308477
5-chloro-N-[2-[[4-(2-oxopyrazin-1-yl)phenyl]sulfamoyl]ethyl]thiophene-2-carboxamide
CID 134154940
5-chloro-N-[(1R,2S,4S)-4-(methoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 69441318
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-1-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 69437051
5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69216244
(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 69439131
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]oxolan-3-yl]thiophene-2-carboxamide
CID 90891307
5-chloro-N-[(1R,2S,4S)-4-(2-morpholin-4-ylethoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 69438315

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 159112847) is 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide is CN1C[C@H](NC(=O)c2ccc(-n3ccncc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is KESFIRWZDHLIQG-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-26-11-15(16(12-26)25-21(30)17-6-7-18(22)31-17)24-20(29)13-2-4-14(5-3-13)27-9-8-23-10-19(27)28/h2-10,15-16H,11-12H2,1H3,(H,24,29)(H,25,30)/t15-,16+/m0/s1.
What are the key properties of 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,4S)-1-methyl-4-[[4-(2-oxopyrazin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 159112847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).