tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate

C24H29ClN2O5S — CID 18602490

IUPACtert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C(=O)OC(C)(C)C)C(=O)[C@H]2O)cc1
InChIInChI=1S/C24H29ClN2O5S/c1-24(2,3)32-23(30)26(4)12-13-27-18-11-8-16(25)14-19(18)33-21(20(28)22(27)29)15-6-9-17(31-5)10-7-15/h6-11,14,20-21,28H,12-13H2,1-5H3/t20-,21+/m0/s1
InChIKeySANOHVCPVNIQGZ-LEWJYISDSA-N
MW493.03 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate (PubChem CID 18602490) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
PubChem CID18602490
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Nametert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C(=O)OC(C)(C)C)C(=O)[C@H]2O)cc1
InChIInChI=1S/C24H29ClN2O5S/c1-24(2,3)32-23(30)26(4)12-13-27-18-11-8-16(25)14-19(18)33-21(20(28)22(27)29)15-6-9-17(31-5)10-7-15/h6-11,14,20-21,28H,12-13H2,1-5H3/t20-,21+/m0/s1
InChIKeySANOHVCPVNIQGZ-LEWJYISDSA-N
XLogP4.76
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

Diltiazem
CID 39186
Diltiazem Hydrochloride
CID 62920
3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
CID 3076
Clentiazem
CID 57026
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1)
CID 214464
Deacetyldiltiazem
CID 91638
Diltiazem Malate
CID 3037122
N-Demethyldiltiazem
CID 107891
L-(cis)-diltiazem
CID 198107
5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 11068728
Clentiazem Maleate
CID 6435546
[5-[2-(Dimethylamino)ethyl]-8-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 13754587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate (CID 18602490) is tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate is COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C(=O)OC(C)(C)C)C(=O)[C@H]2O)cc1.
What is the InChIKey of tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
The InChIKey is SANOHVCPVNIQGZ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-24(2,3)32-23(30)26(4)12-13-27-18-11-8-16(25)14-19(18)33-21(20(28)22(27)29)15-6-9-17(31-5)10-7-15/h6-11,14,20-21,28H,12-13H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate has a molecular weight of 493.03 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 18602490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).