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

C27H29N3O4S — CID 47093375

IUPACN-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O4S/c1-34-23-12-5-20(6-13-23)7-14-25(31)29-15-3-16-30(18-17-29)27(33)21-8-10-22(11-9-21)28-26(32)24-4-2-19-35-24/h2,4-6,8-13,19H,3,7,14-18H2,1H3,(H,28,32)
InChIKeyRWODSTGLGBVBDW-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.32
Rot. Bonds7

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

N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 47093375) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID47093375
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O4S/c1-34-23-12-5-20(6-13-23)7-14-25(31)29-15-3-16-30(18-17-29)27(33)21-8-10-22(11-9-21)28-26(32)24-4-2-19-35-24/h2,4-6,8-13,19H,3,7,14-18H2,1H3,(H,28,32)
InChIKeyRWODSTGLGBVBDW-UHFFFAOYSA-N
XLogP4.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
CID 34756076
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
3-(4-methoxyphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 17148804
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42675329
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
N-[4-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 78801385
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2713016
N-[4-(morpholine-4-carbonyl)phenyl]thiophene-2-carboxamide
CID 653867
N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55956560
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide (CID 47093375) is N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide is COc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is RWODSTGLGBVBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-34-23-12-5-20(6-13-23)7-14-25(31)29-15-3-16-30(18-17-29)27(33)21-8-10-22(11-9-21)28-26(32)24-4-2-19-35-24/h2,4-6,8-13,19H,3,7,14-18H2,1H3,(H,28,32).
What are the key properties of N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide?
N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 47093375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).