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

C29H28N4O4S2 — CID 1138587

IUPACN-[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
SMILESCOc1ccc(OC)c(-c2csc(N(C[C@H]3CCCO3)C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)c1
InChIInChI=1S/C29H28N4O4S2/c1-18-22-15-26(39-28(22)33(31-18)19-8-5-4-6-9-19)27(34)32(16-21-10-7-13-37-21)29-30-24(17-38-29)23-14-20(35-2)11-12-25(23)36-3/h4-6,8-9,11-12,14-15,17,21H,7,10,13,16H2,1-3H3/t21-/m1/s1
InChIKeyMZCPVIJEYWHKTN-OAQYLSRUSA-N
MW560.70 g/mol
LogP6.36
Rot. Bonds8

About 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

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 (PubChem CID 1138587) has the molecular formula C29H28N4O4S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID1138587
Molecular FormulaC29H28N4O4S2
Molecular Weight560.70 g/mol
Exact Mass560.16
IUPAC NameN-[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
SMILESCOc1ccc(OC)c(-c2csc(N(C[C@H]3CCCO3)C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)c1
InChIInChI=1S/C29H28N4O4S2/c1-18-22-15-26(39-28(22)33(31-18)19-8-5-4-6-9-19)27(34)32(16-21-10-7-13-37-21)29-30-24(17-38-29)23-14-20(35-2)11-12-25(23)36-3/h4-6,8-9,11-12,14-15,17,21H,7,10,13,16H2,1-3H3/t21-/m1/s1
InChIKeyMZCPVIJEYWHKTN-OAQYLSRUSA-N
XLogP6.36
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-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-[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-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]cyclohexanecarboxamide
CID 1138558
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
5-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 3172966
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-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119679935
N-(1,3-benzothiazol-2-yl)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 16849252
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(-c2csc(N(C[C@H]3CCCO3)C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)c1.
What is the InChIKey of 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?
The InChIKey is MZCPVIJEYWHKTN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28N4O4S2/c1-18-22-15-26(39-28(22)33(31-18)19-8-5-4-6-9-19)27(34)32(16-21-10-7-13-37-21)29-30-24(17-38-29)23-14-20(35-2)11-12-25(23)36-3/h4-6,8-9,11-12,14-15,17,21H,7,10,13,16H2,1-3H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.70 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1138587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).