N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C20H21ClN4OS — CID 86963371

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)N(CCc3ccc(Cl)cc3)CC3CC3)cs2)cn1
InChIInChI=1S/C20H21ClN4OS/c1-24-12-16(10-22-24)19-23-18(13-27-19)20(26)25(11-15-2-3-15)9-8-14-4-6-17(21)7-5-14/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3
InChIKeyRMBDYQXRTKFMHO-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.29
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 86963371) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID86963371
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)N(CCc3ccc(Cl)cc3)CC3CC3)cs2)cn1
InChIInChI=1S/C20H21ClN4OS/c1-24-12-16(10-22-24)19-23-18(13-27-19)20(26)25(11-15-2-3-15)9-8-14-4-6-17(21)7-5-14/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3
InChIKeyRMBDYQXRTKFMHO-UHFFFAOYSA-N
XLogP4.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 86963371) is N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)N(CCc3ccc(Cl)cc3)CC3CC3)cs2)cn1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is RMBDYQXRTKFMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-24-12-16(10-22-24)19-23-18(13-27-19)20(26)25(11-15-2-3-15)9-8-14-4-6-17(21)7-5-14/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).