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

C25H27N3O2S — CID 55678932

IUPACN-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
SMILESCc1ccccc1CN1CCCN(C(=O)c2ccccc2NC(=O)c2ccsc2)CC1
InChIInChI=1S/C25H27N3O2S/c1-19-7-2-3-8-20(19)17-27-12-6-13-28(15-14-27)25(30)22-9-4-5-10-23(22)26-24(29)21-11-16-31-18-21/h2-5,7-11,16,18H,6,12-15,17H2,1H3,(H,26,29)
InChIKeyZYLHGANHZGGSQP-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.66
Rot. Bonds5

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

N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide (PubChem CID 55678932) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
PubChem CID55678932
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
SMILESCc1ccccc1CN1CCCN(C(=O)c2ccccc2NC(=O)c2ccsc2)CC1
InChIInChI=1S/C25H27N3O2S/c1-19-7-2-3-8-20(19)17-27-12-6-13-28(15-14-27)25(30)22-9-4-5-10-23(22)26-24(29)21-11-16-31-18-21/h2-5,7-11,16,18H,6,12-15,17H2,1H3,(H,26,29)
InChIKeyZYLHGANHZGGSQP-UHFFFAOYSA-N
XLogP4.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 38991392
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 39652535
N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
CID 55982546
(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38987721
N-[2-(4-benzylsulfonylpiperazine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 55522105
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
CID 34742958
4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 35342590
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 4938376
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide (CID 55678932) is N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide is Cc1ccccc1CN1CCCN(C(=O)c2ccccc2NC(=O)c2ccsc2)CC1.
What is the InChIKey of N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
The InChIKey is ZYLHGANHZGGSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-19-7-2-3-8-20(19)17-27-12-6-13-28(15-14-27)25(30)22-9-4-5-10-23(22)26-24(29)21-11-16-31-18-21/h2-5,7-11,16,18H,6,12-15,17H2,1H3,(H,26,29).
What are the key properties of N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide?
N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 55678932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).