(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine

C22H19ClN2O2S — CID 31134558

IUPAC(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESClc1cc2c(cc1[C@@H]1CCN(Cc3cccnc3)c3ccccc3S1)OCO2
InChIInChI=1S/C22H19ClN2O2S/c23-17-11-20-19(26-14-27-20)10-16(17)21-7-9-25(13-15-4-3-8-24-12-15)18-5-1-2-6-22(18)28-21/h1-6,8,10-12,21H,7,9,13-14H2/t21-/m0/s1
InChIKeyUPLPRNQCQDDTNA-NRFANRHFSA-N
MW410.93 g/mol
LogP5.71
Rot. Bonds3

About (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine

(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 31134558) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID31134558
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESClc1cc2c(cc1[C@@H]1CCN(Cc3cccnc3)c3ccccc3S1)OCO2
InChIInChI=1S/C22H19ClN2O2S/c23-17-11-20-19(26-14-27-20)10-16(17)21-7-9-25(13-15-4-3-8-24-12-15)18-5-1-2-6-22(18)28-21/h1-6,8,10-12,21H,7,9,13-14H2/t21-/m0/s1
InChIKeyUPLPRNQCQDDTNA-NRFANRHFSA-N
XLogP5.71
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 45218209
(2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 42431070
2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 118758495
1,3-dibenzyl-2-(6-chloro-1,3-benzodioxol-5-yl)imidazolidine
CID 171985623
6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 156603154
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
CID 113074190
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 118753945
3-[[2-(chloromethyl)-4,5-dihydroimidazol-1-yl]methyl]pyridine
CID 68917390
6-chloro-1-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydroquinoxaline
CID 75451837
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 31134558) is (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine is Clc1cc2c(cc1[C@@H]1CCN(Cc3cccnc3)c3ccccc3S1)OCO2.
What is the InChIKey of (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is UPLPRNQCQDDTNA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c23-17-11-20-19(26-14-27-20)10-16(17)21-7-9-25(13-15-4-3-8-24-12-15)18-5-1-2-6-22(18)28-21/h1-6,8,10-12,21H,7,9,13-14H2/t21-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 410.93 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 31134558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).