N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

C21H21ClN6O2S — CID 70656315

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C21H21ClN6O2S/c1-14(24-20(29)19-13-31-21(25-19)27-6-8-30-9-7-27)12-28-5-4-18(26-28)15-2-3-16(11-23)17(22)10-15/h2-5,10,13-14H,6-9,12H2,1H3,(H,24,29)/t14-/m0/s1
InChIKeyRZPWOOHGMFLKOG-AWEZNQCLSA-N
MW456.96 g/mol
LogP3.19
Rot. Bonds6

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 70656315) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID70656315
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C21H21ClN6O2S/c1-14(24-20(29)19-13-31-21(25-19)27-6-8-30-9-7-27)12-28-5-4-18(26-28)15-2-3-16(11-23)17(22)10-15/h2-5,10,13-14H,6-9,12H2,1H3,(H,24,29)/t14-/m0/s1
InChIKeyRZPWOOHGMFLKOG-AWEZNQCLSA-N
XLogP3.19
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (CID 70656315) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(N2CCOCC2)n1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is RZPWOOHGMFLKOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-14(24-20(29)19-13-31-21(25-19)27-6-8-30-9-7-27)12-28-5-4-18(26-28)15-2-3-16(11-23)17(22)10-15/h2-5,10,13-14H,6-9,12H2,1H3,(H,24,29)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 456.96 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70656315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).