2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C14H16ClN5O3S — CID 132554664

IUPAC2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C(=O)c1[nH]ncc1Cl)C1CCN(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C14H16ClN5O3S/c1-19(12(21)11-9(15)6-17-18-11)8-2-4-20(5-3-8)14-16-7-10(24-14)13(22)23/h6-8H,2-5H2,1H3,(H,17,18)(H,22,23)
InChIKeyQZXDEULTRBGBRE-UHFFFAOYSA-N
MW369.83 g/mol
LogP1.96
Rot. Bonds4

About 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 132554664) has the molecular formula C14H16ClN5O3S and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID132554664
Molecular FormulaC14H16ClN5O3S
Molecular Weight369.83 g/mol
Exact Mass369.07
IUPAC Name2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C(=O)c1[nH]ncc1Cl)C1CCN(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C14H16ClN5O3S/c1-19(12(21)11-9(15)6-17-18-11)8-2-4-20(5-3-8)14-16-7-10(24-14)13(22)23/h6-8H,2-5H2,1H3,(H,17,18)(H,22,23)
InChIKeyQZXDEULTRBGBRE-UHFFFAOYSA-N
XLogP1.96
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 132554664) is 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CN(C(=O)c1[nH]ncc1Cl)C1CCN(c2ncc(C(=O)O)s2)CC1.
What is the InChIKey of 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QZXDEULTRBGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3S/c1-19(12(21)11-9(15)6-17-18-11)8-2-4-20(5-3-8)14-16-7-10(24-14)13(22)23/h6-8H,2-5H2,1H3,(H,17,18)(H,22,23).
What are the key properties of 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 369.83 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 132554664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).