(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C25H33N3O4S — CID 139754382

IUPAC(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCCN3CCN(CCO)CC3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C25H33N3O4S/c1-32-20-9-7-19(8-10-20)24-23(30)25(31)28(21-5-2-3-6-22(21)33-24)12-4-11-26-13-15-27(16-14-26)17-18-29/h2-3,5-10,23-24,29-30H,4,11-18H2,1H3/t23-,24+/m1/s1
InChIKeySWFRZMNPULCFNY-RPWUZVMVSA-N
MW471.62 g/mol
LogP2.24
Rot. Bonds8

About (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 139754382) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID139754382
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCCN3CCN(CCO)CC3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C25H33N3O4S/c1-32-20-9-7-19(8-10-20)24-23(30)25(31)28(21-5-2-3-6-22(21)33-24)12-4-11-26-13-15-27(16-14-26)17-18-29/h2-3,5-10,23-24,29-30H,4,11-18H2,1H3/t23-,24+/m1/s1
InChIKeySWFRZMNPULCFNY-RPWUZVMVSA-N
XLogP2.24
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 139754382) is (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3ccccc3N(CCCN3CCN(CCO)CC3)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is SWFRZMNPULCFNY-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-32-20-9-7-19(8-10-20)24-23(30)25(31)28(21-5-2-3-6-22(21)33-24)12-4-11-26-13-15-27(16-14-26)17-18-29/h2-3,5-10,23-24,29-30H,4,11-18H2,1H3/t23-,24+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 471.62 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 139754382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).