N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide

C24H24ClN3O3S — CID 55956560

IUPACN-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)CC2)cc1
InChIInChI=1S/C24H24ClN3O3S/c1-31-19-8-6-18(7-9-19)27-11-3-12-28(14-13-27)24(30)17-5-10-20(25)21(16-17)26-23(29)22-4-2-15-32-22/h2,4-10,15-16H,3,11-14H2,1H3,(H,26,29)
InChIKeyYJZDPSXWTQPKDU-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.01
Rot. Bonds5

About N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 55956560) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID55956560
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC NameN-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)CC2)cc1
InChIInChI=1S/C24H24ClN3O3S/c1-31-19-8-6-18(7-9-19)27-11-3-12-28(14-13-27)24(30)17-5-10-20(25)21(16-17)26-23(29)22-4-2-15-32-22/h2,4-10,15-16H,3,11-14H2,1H3,(H,26,29)
InChIKeyYJZDPSXWTQPKDU-UHFFFAOYSA-N
XLogP5.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.01
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

N-[5-(azocane-1-carbonyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 51145614
N-[2-chloro-5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 112800496
N-[2-chloro-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55861643
N-[5-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 41282701
4-(4-methoxyphenyl)-N'-(thiophene-2-carbonyl)piperazine-1-carbohydrazide
CID 17394875
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 110361913
[1-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperidin-3-yl] acetate
CID 75387916
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
N-[2-chloro-5-(3-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 119579255
N-[2-chloro-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55956968
N-[5-[4-[(4-carbamoylphenyl)methyl]piperazine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 112826553
N-[5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide;hydrochloride
CID 119595398

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide (CID 55956560) is N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide is COc1ccc(N2CCCN(C(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)CC2)cc1.
What is the InChIKey of N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is YJZDPSXWTQPKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-31-19-8-6-18(7-9-19)27-11-3-12-28(14-13-27)24(30)17-5-10-20(25)21(16-17)26-23(29)22-4-2-15-32-22/h2,4-10,15-16H,3,11-14H2,1H3,(H,26,29).
What are the key properties of N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55956560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).