N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide

C18H18N2OS — CID 820120

IUPACN-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
SMILESO=C(c1ccccc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H18N2OS/c21-17(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)18-19-13-7-8-14-22-18/h1-6,9-12H,7-8,13-14H2
InChIKeyUQKAQSDDFXXTKQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.22
Rot. Bonds2

About N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide

N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide (PubChem CID 820120) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide.

Molecular Properties

Compound NameN-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
PubChem CID820120
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
SMILESO=C(c1ccccc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H18N2OS/c21-17(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)18-19-13-7-8-14-22-18/h1-6,9-12H,7-8,13-14H2
InChIKeyUQKAQSDDFXXTKQ-UHFFFAOYSA-N
XLogP4.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The IUPAC name of N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide (CID 820120) is N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide.
What is the SMILES notation for N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The canonical SMILES for N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide is O=C(c1ccccc1)N(C1=NCCCCS1)c1ccccc1.
What is the InChIKey of N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The InChIKey is UQKAQSDDFXXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c21-17(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)18-19-13-7-8-14-22-18/h1-6,9-12H,7-8,13-14H2.
What are the key properties of N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide has a molecular weight of 310.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide is sourced from PubChem (CID 820120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).