N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

C21H19N3O2S2 — CID 145482659

IUPACN-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(N)CNC(=O)c1ccc2c(c1)N=C(c1ccc(O)s1)c1ccccc1S2
InChIInChI=1S/C21H19N3O2S2/c1-12(22)11-23-21(26)13-6-7-17-15(10-13)24-20(18-8-9-19(25)28-18)14-4-2-3-5-16(14)27-17/h2-10,12,25H,11,22H2,1H3,(H,23,26)
InChIKeyFNGUJVNPDIDZIU-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.16
Rot. Bonds4

About N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482659) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482659
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC NameN-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(N)CNC(=O)c1ccc2c(c1)N=C(c1ccc(O)s1)c1ccccc1S2
InChIInChI=1S/C21H19N3O2S2/c1-12(22)11-23-21(26)13-6-7-17-15(10-13)24-20(18-8-9-19(25)28-18)14-4-2-3-5-16(14)27-17/h2-10,12,25H,11,22H2,1H3,(H,23,26)
InChIKeyFNGUJVNPDIDZIU-UHFFFAOYSA-N
XLogP4.16
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482659) is N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(N)CNC(=O)c1ccc2c(c1)N=C(c1ccc(O)s1)c1ccccc1S2.
What is the InChIKey of N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FNGUJVNPDIDZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-12(22)11-23-21(26)13-6-7-17-15(10-13)24-20(18-8-9-19(25)28-18)14-4-2-3-5-16(14)27-17/h2-10,12,25H,11,22H2,1H3,(H,23,26).
What are the key properties of N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).