N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide

C38H45ClN4O4SSi — CID 66873156

IUPACN-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(Cc2cn(-c3ccc(NCCO[Si](C)(C)C(C)(C)C)cc3)nc2-c2ccccc2)C(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C38H45ClN4O4SSi/c1-38(2,3)49(6,7)47-22-21-40-30-14-16-31(17-15-30)43-26-29(36(41-43)27-11-9-8-10-12-27)25-42(37(44)34-19-20-35(39)48-34)24-28-13-18-32(45-4)23-33(28)46-5/h8-20,23,26,40H,21-22,24-25H2,1-7H3
InChIKeyPADRALKEWYDVJQ-UHFFFAOYSA-N
MW717.41 g/mol
LogP9.55
Rot. Bonds14

About N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide

N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 66873156) has the molecular formula C38H45ClN4O4SSi and a molecular weight of 717.41 g/mol. Its IUPAC name is N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID66873156
Molecular FormulaC38H45ClN4O4SSi
Molecular Weight717.41 g/mol
Exact Mass716.26
IUPAC NameN-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(Cc2cn(-c3ccc(NCCO[Si](C)(C)C(C)(C)C)cc3)nc2-c2ccccc2)C(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C38H45ClN4O4SSi/c1-38(2,3)49(6,7)47-22-21-40-30-14-16-31(17-15-30)43-26-29(36(41-43)27-11-9-8-10-12-27)25-42(37(44)34-19-20-35(39)48-34)24-28-13-18-32(45-4)23-33(28)46-5/h8-20,23,26,40H,21-22,24-25H2,1-7H3
InChIKeyPADRALKEWYDVJQ-UHFFFAOYSA-N
XLogP9.55
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.41
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide
CID 59177851
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729
methyl 5-[(1,3-diphenylpyrazol-4-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 35187589
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]carbamoyl]phenyl]-5-chlorothiophene-2-carboxamide
CID 59140524
3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 55358256
2,4-dimethoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzamide
CID 142893891
N-ethyl-2-[ethyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]acetamide
CID 9433463
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-(3,5-dimethoxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 39791312
1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 3994984
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 20542726

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide (CID 66873156) is N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccc(CN(Cc2cn(-c3ccc(NCCO[Si](C)(C)C(C)(C)C)cc3)nc2-c2ccccc2)C(=O)c2ccc(Cl)s2)c(OC)c1.
What is the InChIKey of N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is PADRALKEWYDVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN4O4SSi/c1-38(2,3)49(6,7)47-22-21-40-30-14-16-31(17-15-30)43-26-29(36(41-43)27-11-9-8-10-12-27)25-42(37(44)34-19-20-35(39)48-34)24-28-13-18-32(45-4)23-33(28)46-5/h8-20,23,26,40H,21-22,24-25H2,1-7H3.
What are the key properties of N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide?
N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 717.41 g/mol, XLogP of 9.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-phenylpyrazol-4-yl]methyl]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 66873156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).