N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide

C18H20N4O3S — CID 87035062

IUPACN-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)c1cccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C18H20N4O3S/c19-16(23)13-3-1-4-15(11-13)20-18(25)22-7-2-6-21(8-9-22)17(24)14-5-10-26-12-14/h1,3-5,10-12H,2,6-9H2,(H2,19,23)(H,20,25)
InChIKeyQPTGGUVWHVOBEF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.23
Rot. Bonds3

About N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide

N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 87035062) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID87035062
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)c1cccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C18H20N4O3S/c19-16(23)13-3-1-4-15(11-13)20-18(25)22-7-2-6-21(8-9-22)17(24)14-5-10-26-12-14/h1,3-5,10-12H,2,6-9H2,(H2,19,23)(H,20,25)
InChIKeyQPTGGUVWHVOBEF-UHFFFAOYSA-N
XLogP2.23
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide (CID 87035062) is N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide is NC(=O)c1cccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)c1.
What is the InChIKey of N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QPTGGUVWHVOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c19-16(23)13-3-1-4-15(11-13)20-18(25)22-7-2-6-21(8-9-22)17(24)14-5-10-26-12-14/h1,3-5,10-12H,2,6-9H2,(H2,19,23)(H,20,25).
What are the key properties of N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87035062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).