N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

C29H33N5O4S — CID 66786961

IUPACN-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCOc1ccccc1C(C)(C)NC(=O)c1cc2c(NC(=O)c3ccc(OC4CCN(C)CC4)cc3)[nH]nc2s1
InChIInChI=1S/C29H33N5O4S/c1-29(2,22-7-5-6-8-23(22)37-4)31-27(36)24-17-21-25(32-33-28(21)39-24)30-26(35)18-9-11-19(12-10-18)38-20-13-15-34(3)16-14-20/h5-12,17,20H,13-16H2,1-4H3,(H,31,36)(H2,30,32,33,35)
InChIKeyINEZFUQZDFSQFI-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.02
Rot. Bonds8

About N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 66786961) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID66786961
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC NameN-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCOc1ccccc1C(C)(C)NC(=O)c1cc2c(NC(=O)c3ccc(OC4CCN(C)CC4)cc3)[nH]nc2s1
InChIInChI=1S/C29H33N5O4S/c1-29(2,22-7-5-6-8-23(22)37-4)31-27(36)24-17-21-25(32-33-28(21)39-24)30-26(35)18-9-11-19(12-10-18)38-20-13-15-34(3)16-14-20/h5-12,17,20H,13-16H2,1-4H3,(H,31,36)(H2,30,32,33,35)
InChIKeyINEZFUQZDFSQFI-UHFFFAOYSA-N
XLogP5.02
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 68823372
N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 66784959
N-[2-(2-fluorophenyl)propan-2-yl]-3-(thiophene-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 66786142
3-[(2-methoxybenzoyl)amino]-N-phenyl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67397380
3-benzamido-N-propan-2-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398673
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
CID 24810365
2-(2-methoxyphenoxy)-2-methyl-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide
CID 131915345
3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67159226
N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399960
2,6-dimethoxy-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 99970957
N-[(2-fluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398597
3-benzamido-N-ethyl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399013

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 66786961) is N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is COc1ccccc1C(C)(C)NC(=O)c1cc2c(NC(=O)c3ccc(OC4CCN(C)CC4)cc3)[nH]nc2s1.
What is the InChIKey of N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is INEZFUQZDFSQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-29(2,22-7-5-6-8-23(22)37-4)31-27(36)24-17-21-25(32-33-28(21)39-24)30-26(35)18-9-11-19(12-10-18)38-20-13-15-34(3)16-14-20/h5-12,17,20H,13-16H2,1-4H3,(H,31,36)(H2,30,32,33,35).
What are the key properties of N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)propan-2-yl]-3-[[4-(1-methylpiperidin-4-yl)oxybenzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 66786961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).