N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide

C16H21N3OS — CID 61419822

IUPACN-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCN2CCCSCC2)cc1
InChIInChI=1S/C16H21N3OS/c17-13-14-4-6-15(7-5-14)18-16(20)3-1-8-19-9-2-11-21-12-10-19/h4-7H,1-3,8-12H2,(H,18,20)
InChIKeyPZVXDWBRVYRBMJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.72
Rot. Bonds5

About N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide

N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide (PubChem CID 61419822) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide
PubChem CID61419822
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCN2CCCSCC2)cc1
InChIInChI=1S/C16H21N3OS/c17-13-14-4-6-15(7-5-14)18-16(20)3-1-8-19-9-2-11-21-12-10-19/h4-7H,1-3,8-12H2,(H,18,20)
InChIKeyPZVXDWBRVYRBMJ-UHFFFAOYSA-N
XLogP2.72
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide?
The IUPAC name of N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide (CID 61419822) is N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide?
The canonical SMILES for N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide is N#Cc1ccc(NC(=O)CCCN2CCCSCC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide?
The InChIKey is PZVXDWBRVYRBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-13-14-4-6-15(7-5-14)18-16(20)3-1-8-19-9-2-11-21-12-10-19/h4-7H,1-3,8-12H2,(H,18,20).
What are the key properties of N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide?
N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide has a molecular weight of 303.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-(1,4-thiazepan-4-yl)butanamide is sourced from PubChem (CID 61419822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).