N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide

C24H25N3O3S — CID 55982546

IUPACN-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccccc3NC(=O)c3ccsc3)CC2)cc1
InChIInChI=1S/C24H25N3O3S/c1-30-20-9-7-19(8-10-20)26-12-4-13-27(15-14-26)24(29)21-5-2-3-6-22(21)25-23(28)18-11-16-31-17-18/h2-3,5-11,16-17H,4,12-15H2,1H3,(H,25,28)
InChIKeyAOANWCXQPJKNDC-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.36
Rot. Bonds5

About N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide

N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide (PubChem CID 55982546) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
PubChem CID55982546
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccccc3NC(=O)c3ccsc3)CC2)cc1
InChIInChI=1S/C24H25N3O3S/c1-30-20-9-7-19(8-10-20)26-12-4-13-27(15-14-26)24(29)21-5-2-3-6-22(21)25-23(28)18-11-16-31-17-18/h2-3,5-11,16-17H,4,12-15H2,1H3,(H,25,28)
InChIKeyAOANWCXQPJKNDC-UHFFFAOYSA-N
XLogP4.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 55376450
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 39652535
4-piperidin-1-yl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 21367427
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091519
N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
CID 55678932
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553802
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
4-methoxy-N-[2-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55628552
4-methoxy-N-[2-(piperazine-1-carbonyl)phenyl]benzamide
CID 119403655
N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 75416999
2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 55918529

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide (CID 55982546) is N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide is COc1ccc(N2CCCN(C(=O)c3ccccc3NC(=O)c3ccsc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
The InChIKey is AOANWCXQPJKNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-30-20-9-7-19(8-10-20)26-12-4-13-27(15-14-26)24(29)21-5-2-3-6-22(21)25-23(28)18-11-16-31-17-18/h2-3,5-11,16-17H,4,12-15H2,1H3,(H,25,28).
What are the key properties of N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 55982546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).