N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

C18H19ClN6OS — CID 86970008

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(NCc1cnn(-c2ccc(Cl)cc2)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H19ClN6OS/c19-15-1-3-16(4-2-15)25-13-14(12-22-25)11-21-17(26)23-6-8-24(9-7-23)18-20-5-10-27-18/h1-5,10,12-13H,6-9,11H2,(H,21,26)
InChIKeyXRVUJVDJDAWQAL-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.01
Rot. Bonds4

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 86970008) has the molecular formula C18H19ClN6OS and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID86970008
Molecular FormulaC18H19ClN6OS
Molecular Weight402.91 g/mol
Exact Mass402.10
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(NCc1cnn(-c2ccc(Cl)cc2)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H19ClN6OS/c19-15-1-3-16(4-2-15)25-13-14(12-22-25)11-21-17(26)23-6-8-24(9-7-23)18-20-5-10-27-18/h1-5,10,12-13H,6-9,11H2,(H,21,26)
InChIKeyXRVUJVDJDAWQAL-UHFFFAOYSA-N
XLogP3.01
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 86970075
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 134042609
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
CID 86970420
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
N-(2,5-dichlorophenyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 47031878
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51084713
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 37281544
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
N-[[2-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 30311436
ethyl 2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetate
CID 43445563
N-[[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 18138954

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 86970008) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is O=C(NCc1cnn(-c2ccc(Cl)cc2)c1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is XRVUJVDJDAWQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6OS/c19-15-1-3-16(4-2-15)25-13-14(12-22-25)11-21-17(26)23-6-8-24(9-7-23)18-20-5-10-27-18/h1-5,10,12-13H,6-9,11H2,(H,21,26).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 402.91 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 86970008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).