N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide

C21H24N2O2S — CID 4247773

IUPACN-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1
InChIInChI=1S/C21H24N2O2S/c24-20(22-15-8-3-1-2-4-9-15)19-17-11-5-6-12-18(17)21(25)23(19)14-16-10-7-13-26-16/h5-7,10-13,15,19H,1-4,8-9,14H2,(H,22,24)
InChIKeyCYPHOAQQFKQRAQ-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.28
Rot. Bonds4

About N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide

N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 4247773) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID4247773
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1
InChIInChI=1S/C21H24N2O2S/c24-20(22-15-8-3-1-2-4-9-15)19-17-11-5-6-12-18(17)21(25)23(19)14-16-10-7-13-26-16/h5-7,10-13,15,19H,1-4,8-9,14H2,(H,22,24)
InChIKeyCYPHOAQQFKQRAQ-UHFFFAOYSA-N
XLogP4.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide (CID 4247773) is N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide is O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1.
What is the InChIKey of N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is CYPHOAQQFKQRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-20(22-15-8-3-1-2-4-9-15)19-17-11-5-6-12-18(17)21(25)23(19)14-16-10-7-13-26-16/h5-7,10-13,15,19H,1-4,8-9,14H2,(H,22,24).
What are the key properties of N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 4247773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).