N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide

C18H27N3O3S — CID 99171268

IUPACN-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C18H27N3O3S/c22-16(6-4-9-20-18(24)15-8-13-25-14-15)19-10-5-12-21-11-3-1-2-7-17(21)23/h8,13-14H,1-7,9-12H2,(H,19,22)(H,20,24)
InChIKeyQVOGLUUBOWSRCN-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.17
Rot. Bonds9

About N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide

N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide (PubChem CID 99171268) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide
PubChem CID99171268
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C18H27N3O3S/c22-16(6-4-9-20-18(24)15-8-13-25-14-15)19-10-5-12-21-11-3-1-2-7-17(21)23/h8,13-14H,1-7,9-12H2,(H,19,22)(H,20,24)
InChIKeyQVOGLUUBOWSRCN-UHFFFAOYSA-N
XLogP2.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-(2-piperazin-1-ylethylamino)butyl]thiophene-3-carboxamide
CID 119446128
N-[4-[3-(4-methylpiperidin-1-yl)propylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 35417013
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
4-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 18161251
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
2-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 30483231
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
CID 139516844
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanamide
CID 139517074

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide (CID 99171268) is N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCCCN1CCCCCC1=O.
What is the InChIKey of N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide?
The InChIKey is QVOGLUUBOWSRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c22-16(6-4-9-20-18(24)15-8-13-25-14-15)19-10-5-12-21-11-3-1-2-7-17(21)23/h8,13-14H,1-7,9-12H2,(H,19,22)(H,20,24).
What are the key properties of N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide?
N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide is sourced from PubChem (CID 99171268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).