N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide

C30H23ClN4OS2 — CID 3189612

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(CCc3ccccc3)c3nc(-c4ccc(Cl)cc4)cs3)cc12
InChIInChI=1S/C30H23ClN4OS2/c1-20-25-18-27(38-29(25)35(33-20)24-10-6-3-7-11-24)28(36)34(17-16-21-8-4-2-5-9-21)30-32-26(19-37-30)22-12-14-23(31)15-13-22/h2-15,18-19H,16-17H2,1H3
InChIKeyABGLKMQJYQMZAO-UHFFFAOYSA-N
MW555.13 g/mol
LogP8.06
Rot. Bonds7

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 3189612) has the molecular formula C30H23ClN4OS2 and a molecular weight of 555.13 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID3189612
Molecular FormulaC30H23ClN4OS2
Molecular Weight555.13 g/mol
Exact Mass554.10
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(CCc3ccccc3)c3nc(-c4ccc(Cl)cc4)cs3)cc12
InChIInChI=1S/C30H23ClN4OS2/c1-20-25-18-27(38-29(25)35(33-20)24-10-6-3-7-11-24)28(36)34(17-16-21-8-4-2-5-9-21)30-32-26(19-37-30)22-12-14-23(31)15-13-22/h2-15,18-19H,16-17H2,1H3
InChIKeyABGLKMQJYQMZAO-UHFFFAOYSA-N
XLogP8.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.13
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3189661
N-[3-(dimethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 44522019
N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 44522335
3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 1139457
3-methyl-N-(oxolan-2-ylmethyl)-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3173530
N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3186572
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1172713
3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2538375
N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 51126802
N-(2-hydroxyethyl)-N,3-dimethyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878059
N-benzyl-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27665838
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1138587

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 3189612) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N(CCc3ccccc3)c3nc(-c4ccc(Cl)cc4)cs3)cc12.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is ABGLKMQJYQMZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4OS2/c1-20-25-18-27(38-29(25)35(33-20)24-10-6-3-7-11-24)28(36)34(17-16-21-8-4-2-5-9-21)30-32-26(19-37-30)22-12-14-23(31)15-13-22/h2-15,18-19H,16-17H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 555.13 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 3189612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).