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

C18H17BrN2OS — CID 1097794

IUPAC4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H17BrN2OS/c19-15-10-8-14(9-11-15)17(22)21(16-6-2-1-3-7-16)18-20-12-4-5-13-23-18/h1-3,6-11H,4-5,12-13H2
InChIKeyVGNIVPHTJXGSNY-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.98
Rot. Bonds2

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

4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide (PubChem CID 1097794) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
PubChem CID1097794
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC Name4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H17BrN2OS/c19-15-10-8-14(9-11-15)17(22)21(16-6-2-1-3-7-16)18-20-12-4-5-13-23-18/h1-3,6-11H,4-5,12-13H2
InChIKeyVGNIVPHTJXGSNY-UHFFFAOYSA-N
XLogP4.98
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The IUPAC name of 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide (CID 1097794) is 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide is O=C(c1ccc(Br)cc1)N(C1=NCCCCS1)c1ccccc1.
What is the InChIKey of 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The InChIKey is VGNIVPHTJXGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2OS/c19-15-10-8-14(9-11-15)17(22)21(16-6-2-1-3-7-16)18-20-12-4-5-13-23-18/h1-3,6-11H,4-5,12-13H2.
What are the key properties of 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide has a molecular weight of 389.32 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide is sourced from PubChem (CID 1097794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).