N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C29H21FN4OS2 — CID 3189661

IUPACN-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccccc3)c3nc(-c4ccc(F)cc4)cs3)cc12
InChIInChI=1S/C29H21FN4OS2/c1-19-24-16-26(37-28(24)34(32-19)23-10-6-3-7-11-23)27(35)33(17-20-8-4-2-5-9-20)29-31-25(18-36-29)21-12-14-22(30)15-13-21/h2-16,18H,17H2,1H3
InChIKeyQBEKHYGKDJTILW-UHFFFAOYSA-N
MW524.65 g/mol
LogP7.51
Rot. Bonds6

About N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 3189661) has the molecular formula C29H21FN4OS2 and a molecular weight of 524.65 g/mol. Its IUPAC name is N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID3189661
Molecular FormulaC29H21FN4OS2
Molecular Weight524.65 g/mol
Exact Mass524.11
IUPAC NameN-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccccc3)c3nc(-c4ccc(F)cc4)cs3)cc12
InChIInChI=1S/C29H21FN4OS2/c1-19-24-16-26(37-28(24)34(32-19)23-10-6-3-7-11-23)27(35)33(17-20-8-4-2-5-9-20)29-31-25(18-36-29)21-12-14-22(30)15-13-21/h2-16,18H,17H2,1H3
InChIKeyQBEKHYGKDJTILW-UHFFFAOYSA-N
XLogP7.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-benzyl-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27665838
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-(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
N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 51126802
5-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 6486849
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide
CID 39991108
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 25316258
N-[2-[benzyl(ethyl)amino]ethyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53020512

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 3189661) is N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccccc3)c3nc(-c4ccc(F)cc4)cs3)cc12.
What is the InChIKey of N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QBEKHYGKDJTILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4OS2/c1-19-24-16-26(37-28(24)34(32-19)23-10-6-3-7-11-23)27(35)33(17-20-8-4-2-5-9-20)29-31-25(18-36-29)21-12-14-22(30)15-13-21/h2-16,18H,17H2,1H3.
What are the key properties of N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 3189661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).