1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide

C25H24ClN5O2S — CID 39949554

IUPAC1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O2S/c26-20-8-6-19(7-9-20)23-22(16-31(29-23)14-18-4-2-1-3-5-18)24(32)28-25-27-21(17-34-25)15-30-10-12-33-13-11-30/h1-9,16-17H,10-15H2,(H,27,28,32)
InChIKeyHASJKTQKMWNWLX-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.79
Rot. Bonds7

About 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide

1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide (PubChem CID 39949554) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
PubChem CID39949554
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC Name1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O2S/c26-20-8-6-19(7-9-20)23-22(16-31(29-23)14-18-4-2-1-3-5-18)24(32)28-25-27-21(17-34-25)15-30-10-12-33-13-11-30/h1-9,16-17H,10-15H2,(H,27,28,32)
InChIKeyHASJKTQKMWNWLX-UHFFFAOYSA-N
XLogP4.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide (CID 39949554) is 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide is O=C(Nc1nc(CN2CCOCC2)cs1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The InChIKey is HASJKTQKMWNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c26-20-8-6-19(7-9-20)23-22(16-31(29-23)14-18-4-2-1-3-5-18)24(32)28-25-27-21(17-34-25)15-30-10-12-33-13-11-30/h1-9,16-17H,10-15H2,(H,27,28,32).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide has a molecular weight of 494.02 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 39949554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).