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

C21H21N5O4S2 — CID 24965270

IUPAC3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
SMILESNC(=O)C1CCN(c2ccccc2NC(=O)c2csc(Nc3ccsc3C(=O)O)n2)CC1
InChIInChI=1S/C21H21N5O4S2/c22-18(27)12-5-8-26(9-6-12)16-4-2-1-3-13(16)23-19(28)15-11-32-21(25-15)24-14-7-10-31-17(14)20(29)30/h1-4,7,10-12H,5-6,8-9H2,(H2,22,27)(H,23,28)(H,24,25)(H,29,30)
InChIKeyQWGWDEMBXOUPTL-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.60
Rot. Bonds7

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

3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 24965270) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
PubChem CID24965270
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
SMILESNC(=O)C1CCN(c2ccccc2NC(=O)c2csc(Nc3ccsc3C(=O)O)n2)CC1
InChIInChI=1S/C21H21N5O4S2/c22-18(27)12-5-8-26(9-6-12)16-4-2-1-3-13(16)23-19(28)15-11-32-21(25-15)24-14-7-10-31-17(14)20(29)30/h1-4,7,10-12H,5-6,8-9H2,(H2,22,27)(H,23,28)(H,24,25)(H,29,30)
InChIKeyQWGWDEMBXOUPTL-UHFFFAOYSA-N
XLogP3.60
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965618
3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 59222370
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
2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 120641148
1-[2-(naphthalen-1-ylamino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 1096741
2-(cyclohexylmethylamino)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 143665693
N-[2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 78007893
N-[2-[4-(2-hydroxy-2-methylhydrazinyl)azocan-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126662024
2-(benzylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24967756
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 25097003

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid (CID 24965270) is 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid is NC(=O)C1CCN(c2ccccc2NC(=O)c2csc(Nc3ccsc3C(=O)O)n2)CC1.
What is the InChIKey of 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is QWGWDEMBXOUPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c22-18(27)12-5-8-26(9-6-12)16-4-2-1-3-13(16)23-19(28)15-11-32-21(25-15)24-14-7-10-31-17(14)20(29)30/h1-4,7,10-12H,5-6,8-9H2,(H2,22,27)(H,23,28)(H,24,25)(H,29,30).
What are the key properties of 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24965270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).