4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C19H20FN5O4S2 — CID 55941708

IUPAC4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C19H20FN5O4S2/c1-10(2)16(25-31(28,29)15-6-4-3-5-12(15)20)18(27)24-19-23-14(9-30-19)11-7-13(17(21)26)22-8-11/h3-10,16,22,25H,1-2H3,(H2,21,26)(H,23,24,27)/t16-/m0/s1
InChIKeyYDYTXCKJVXTSQW-INIZCTEOSA-N
MW465.53 g/mol
LogP2.32
Rot. Bonds8

About 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55941708) has the molecular formula C19H20FN5O4S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55941708
Molecular FormulaC19H20FN5O4S2
Molecular Weight465.53 g/mol
Exact Mass465.09
IUPAC Name4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C19H20FN5O4S2/c1-10(2)16(25-31(28,29)15-6-4-3-5-12(15)20)18(27)24-19-23-14(9-30-19)11-7-13(17(21)26)22-8-11/h3-10,16,22,25H,1-2H3,(H2,21,26)(H,23,24,27)/t16-/m0/s1
InChIKeyYDYTXCKJVXTSQW-INIZCTEOSA-N
XLogP2.32
TPSA147.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 56551186
4-[2-[[(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38152941
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 18128653
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 42906188
4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55596810
1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluorophenyl)sulfonylurea
CID 1497734
4-[2-[3-(2-hydroxyphenyl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151893
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
(2S)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 40808896
4-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151212

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55941708) is 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1.
What is the InChIKey of 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is YDYTXCKJVXTSQW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20FN5O4S2/c1-10(2)16(25-31(28,29)15-6-4-3-5-12(15)20)18(27)24-19-23-14(9-30-19)11-7-13(17(21)26)22-8-11/h3-10,16,22,25H,1-2H3,(H2,21,26)(H,23,24,27)/t16-/m0/s1.
What are the key properties of 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55941708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).