3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid

C19H19N5O3S2 — CID 59222370

IUPAC3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
SMILESN[C@@H]1CCCN1c1ccccc1NC(=O)c1csc(Nc2ccsc2C(=O)O)n1
InChIInChI=1S/C19H19N5O3S2/c20-15-6-3-8-24(15)14-5-2-1-4-11(14)21-17(25)13-10-29-19(23-13)22-12-7-9-28-16(12)18(26)27/h1-2,4-5,7,9-10,15H,3,6,8,20H2,(H,21,25)(H,22,23)(H,26,27)/t15-/m0/s1
InChIKeyGIXPGZOZCKEVSM-HNNXBMFYSA-N
MW429.53 g/mol
LogP3.78
Rot. Bonds6

About 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid

3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 59222370) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
PubChem CID59222370
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
SMILESN[C@@H]1CCCN1c1ccccc1NC(=O)c1csc(Nc2ccsc2C(=O)O)n1
InChIInChI=1S/C19H19N5O3S2/c20-15-6-3-8-24(15)14-5-2-1-4-11(14)21-17(25)13-10-29-19(23-13)22-12-7-9-28-16(12)18(26)27/h1-2,4-5,7,9-10,15H,3,6,8,20H2,(H,21,25)(H,22,23)(H,26,27)/t15-/m0/s1
InChIKeyGIXPGZOZCKEVSM-HNNXBMFYSA-N
XLogP3.78
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 24965270
methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965618
4-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-3-carboxylic acid
CID 24967759
methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965268
tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 59222348
3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 143665602
N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098465
N-[2-(3-hydroxypiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098059
N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098371
N-[2-(3-aminoazetidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098037
2-(cyclohexylmethylamino)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 143665693
2-[(1-methyl-3-phenylpyrazol-5-yl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24968116

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid (CID 59222370) is 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid is N[C@@H]1CCCN1c1ccccc1NC(=O)c1csc(Nc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is GIXPGZOZCKEVSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c20-15-6-3-8-24(15)14-5-2-1-4-11(14)21-17(25)13-10-29-19(23-13)22-12-7-9-28-16(12)18(26)27/h1-2,4-5,7,9-10,15H,3,6,8,20H2,(H,21,25)(H,22,23)(H,26,27)/t15-/m0/s1.
What are the key properties of 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 429.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59222370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).