6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C17H12ClF3N2OS — CID 42641351

IUPAC6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C17H12ClF3N2OS/c18-15-11-3-1-2-4-13(11)25-14-6-5-10(9-12(14)23-15)16(24)22-8-7-17(19,20)21/h1-6,9H,7-8H2,(H,22,24)
InChIKeyNFSKOXXZSHXCCE-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.15
Rot. Bonds3

About 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641351) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641351
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC Name6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C17H12ClF3N2OS/c18-15-11-3-1-2-4-13(11)25-14-6-5-10(9-12(14)23-15)16(24)22-8-7-17(19,20)21/h1-6,9H,7-8H2,(H,22,24)
InChIKeyNFSKOXXZSHXCCE-UHFFFAOYSA-N
XLogP5.15
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641351) is 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is NFSKOXXZSHXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c18-15-11-3-1-2-4-13(11)25-14-6-5-10(9-12(14)23-15)16(24)22-8-7-17(19,20)21/h1-6,9H,7-8H2,(H,22,24).
What are the key properties of 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 384.81 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,3,3-trifluoropropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).