4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide

C24H32N4OS — CID 58940722

IUPAC4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccs1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C24H32N4OS/c29-24(25-23-6-3-17-30-23)28-15-13-27(14-16-28)22-8-7-19-9-11-26(12-10-20(19)18-22)21-4-1-2-5-21/h3,6-8,17-18,21H,1-2,4-5,9-16H2,(H,25,29)
InChIKeyNLXJISBXMDTEIH-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.45
Rot. Bonds3

About 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide

4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide (PubChem CID 58940722) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
PubChem CID58940722
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccs1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C24H32N4OS/c29-24(25-23-6-3-17-30-23)28-15-13-27(14-16-28)22-8-7-19-9-11-26(12-10-20(19)18-22)21-4-1-2-5-21/h3,6-8,17-18,21H,1-2,4-5,9-16H2,(H,25,29)
InChIKeyNLXJISBXMDTEIH-UHFFFAOYSA-N
XLogP4.45
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide (CID 58940722) is 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide is O=C(Nc1cccs1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1.
What is the InChIKey of 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide?
The InChIKey is NLXJISBXMDTEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c29-24(25-23-6-3-17-30-23)28-15-13-27(14-16-28)22-8-7-19-9-11-26(12-10-20(19)18-22)21-4-1-2-5-21/h3,6-8,17-18,21H,1-2,4-5,9-16H2,(H,25,29).
What are the key properties of 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide?
4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 58940722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).