N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide

C24H40N4O4S — CID 69225445

IUPACN-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCCCN(CCCCN1CCCN(C(=O)NC)CC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H40N4O4S/c1-5-13-26(20(2)18-21-9-11-22(12-10-21)33(4,31)32)14-6-7-15-27-16-8-17-28(19-23(27)29)24(30)25-3/h9-12,20H,5-8,13-19H2,1-4H3,(H,25,30)
InChIKeyYTJOSEQMUDKBNT-UHFFFAOYSA-N
MW480.68 g/mol
LogP2.39
Rot. Bonds11

About N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide

N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 69225445) has the molecular formula C24H40N4O4S and a molecular weight of 480.68 g/mol. Its IUPAC name is N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID69225445
Molecular FormulaC24H40N4O4S
Molecular Weight480.68 g/mol
Exact Mass480.28
IUPAC NameN-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCCCN(CCCCN1CCCN(C(=O)NC)CC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H40N4O4S/c1-5-13-26(20(2)18-21-9-11-22(12-10-21)33(4,31)32)14-6-7-15-27-16-8-17-28(19-23(27)29)24(30)25-3/h9-12,20H,5-8,13-19H2,1-4H3,(H,25,30)
InChIKeyYTJOSEQMUDKBNT-UHFFFAOYSA-N
XLogP2.39
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide (CID 69225445) is N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide is CCCN(CCCCN1CCCN(C(=O)NC)CC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is YTJOSEQMUDKBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4S/c1-5-13-26(20(2)18-21-9-11-22(12-10-21)33(4,31)32)14-6-7-15-27-16-8-17-28(19-23(27)29)24(30)25-3/h9-12,20H,5-8,13-19H2,1-4H3,(H,25,30).
What are the key properties of N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide?
N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 480.68 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 69225445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).