N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

C28H39N5O3S — CID 42673487

IUPACN-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C28H39N5O3S/c1-3-31(4-2)27(35)23-20-22(29-26(34)25-12-8-19-37-25)13-14-24(23)32-15-9-16-33(18-17-32)28(36)30-21-10-6-5-7-11-21/h8,12-14,19-21H,3-7,9-11,15-18H2,1-2H3,(H,29,34)(H,30,36)
InChIKeyFTEIIKQEIDOAHN-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.04
Rot. Bonds7

About N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 42673487) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID42673487
Molecular FormulaC28H39N5O3S
Molecular Weight525.72 g/mol
Exact Mass525.28
IUPAC NameN-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C28H39N5O3S/c1-3-31(4-2)27(35)23-20-22(29-26(34)25-12-8-19-37-25)13-14-24(23)32-15-9-16-33(18-17-32)28(36)30-21-10-6-5-7-11-21/h8,12-14,19-21H,3-7,9-11,15-18H2,1-2H3,(H,29,34)(H,30,36)
InChIKeyFTEIIKQEIDOAHN-UHFFFAOYSA-N
XLogP5.04
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.04
H-Bond Donors ≤ 52
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-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42675249
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]thiophene-2-carboxamide
CID 1066015
4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42673267
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
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
N,N-diethyl-2-pyrrolidin-1-yl-5-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 1066262
N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678677
N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678976
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42678923

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (CID 42673487) is N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is FTEIIKQEIDOAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-3-31(4-2)27(35)23-20-22(29-26(34)25-12-8-19-37-25)13-14-24(23)32-15-9-16-33(18-17-32)28(36)30-21-10-6-5-7-11-21/h8,12-14,19-21H,3-7,9-11,15-18H2,1-2H3,(H,29,34)(H,30,36).
What are the key properties of N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 525.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42673487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).