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

C27H24N4O2S2 — CID 1139457

IUPAC3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(C[C@@H]3CCCO3)c3nc(-c4ccccc4)cs3)cc12
InChIInChI=1S/C27H24N4O2S2/c1-18-22-15-24(35-26(22)31(29-18)20-11-6-3-7-12-20)25(32)30(16-21-13-8-14-33-21)27-28-23(17-34-27)19-9-4-2-5-10-19/h2-7,9-12,15,17,21H,8,13-14,16H2,1H3/t21-/m0/s1
InChIKeyBQXRRXFIVOMQBQ-NRFANRHFSA-N
MW500.65 g/mol
LogP6.34
Rot. Bonds6

About 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

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 (PubChem CID 1139457) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID1139457
Molecular FormulaC27H24N4O2S2
Molecular Weight500.65 g/mol
Exact Mass500.13
IUPAC Name3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(C[C@@H]3CCCO3)c3nc(-c4ccccc4)cs3)cc12
InChIInChI=1S/C27H24N4O2S2/c1-18-22-15-24(35-26(22)31(29-18)20-11-6-3-7-12-20)25(32)30(16-21-13-8-14-33-21)27-28-23(17-34-27)19-9-4-2-5-10-19/h2-7,9-12,15,17,21H,8,13-14,16H2,1H3/t21-/m0/s1
InChIKeyBQXRRXFIVOMQBQ-NRFANRHFSA-N
XLogP6.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3189661
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
2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 7124782
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
2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 2576373
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3189646
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3189591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2)c2sc(C(=O)N(C[C@@H]3CCCO3)c3nc(-c4ccccc4)cs3)cc12.
What is the InChIKey of 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?
The InChIKey is BQXRRXFIVOMQBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c1-18-22-15-24(35-26(22)31(29-18)20-11-6-3-7-12-20)25(32)30(16-21-13-8-14-33-21)27-28-23(17-34-27)19-9-4-2-5-10-19/h2-7,9-12,15,17,21H,8,13-14,16H2,1H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.65 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).