N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide

C25H28N4O4S — CID 56850673

IUPACN-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)s1
InChIInChI=1S/C25H28N4O4S/c1-28-13-4-14-29(16-15-28)18-9-7-17(8-10-18)24(31)27-23-19(5-3-6-20(23)30)26-25(32)21-11-12-22(33-2)34-21/h3,5-12,30H,4,13-16H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyROLMZNDAOWOYJK-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.11
Rot. Bonds6

About N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide

N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide (PubChem CID 56850673) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide
PubChem CID56850673
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)s1
InChIInChI=1S/C25H28N4O4S/c1-28-13-4-14-29(16-15-28)18-9-7-17(8-10-18)24(31)27-23-19(5-3-6-20(23)30)26-25(32)21-11-12-22(33-2)34-21/h3,5-12,30H,4,13-16H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyROLMZNDAOWOYJK-UHFFFAOYSA-N
XLogP4.11
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride
CID 160683485
N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
CID 162338663
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 69442778
[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
CID 56850259
N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
CID 59108382
N-(3-chlorophenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 118723665
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 134050303
N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
CID 159029873
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
CID 157128108

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide?
The IUPAC name of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide (CID 56850673) is N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide is COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)s1.
What is the InChIKey of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide?
The InChIKey is ROLMZNDAOWOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-28-13-4-14-29(16-15-28)18-9-7-17(8-10-18)24(31)27-23-19(5-3-6-20(23)30)26-25(32)21-11-12-22(33-2)34-21/h3,5-12,30H,4,13-16H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide?
N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide is sourced from PubChem (CID 56850673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).