N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide

C25H32N4O3S — CID 42675249

IUPACN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C25H32N4O3S/c1-3-27(4-2)25(32)20-17-19(26-23(30)22-7-5-16-33-22)10-11-21(20)28-12-6-13-29(15-14-28)24(31)18-8-9-18/h5,7,10-11,16-18H,3-4,6,8-9,12-15H2,1-2H3,(H,26,30)
InChIKeyGGMGAXVHRNOGEA-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.93
Rot. Bonds7

About N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide

N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 42675249) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID42675249
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C25H32N4O3S/c1-3-27(4-2)25(32)20-17-19(26-23(30)22-7-5-16-33-22)10-11-21(20)28-12-6-13-29(15-14-28)24(31)18-8-9-18/h5,7,10-11,16-18H,3-4,6,8-9,12-15H2,1-2H3,(H,26,30)
InChIKeyGGMGAXVHRNOGEA-UHFFFAOYSA-N
XLogP3.93
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]thiophene-2-carboxamide
CID 1066015
N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42673487
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42673267
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide
CID 42675257
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
CID 42756086
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
N,N-diethyl-2-pyrrolidin-1-yl-5-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 1066262
5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42671656

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 42675249) is N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is GGMGAXVHRNOGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-3-27(4-2)25(32)20-17-19(26-23(30)22-7-5-16-33-22)10-11-21(20)28-12-6-13-29(15-14-28)24(31)18-8-9-18/h5,7,10-11,16-18H,3-4,6,8-9,12-15H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide?
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42675249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).