(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide

C24H21N5O2S2 — CID 167101757

IUPAC(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5ncsc45)cc3)[C@H](CO)C2)cs1
InChIInChI=1S/C24H21N5O2S2/c1-2-22-26-21(14-32-22)27-24(31)28-10-11-29(18(12-28)13-30)17-8-6-16(7-9-17)19-4-3-5-20-23(19)33-15-25-20/h1,3-9,14-15,18,30H,10-13H2,(H,27,31)/t18-/m0/s1
InChIKeyNSLCKLQTWLJKQG-SFHVURJKSA-N
MW475.60 g/mol
LogP4.12
Rot. Bonds4

About (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide

(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide (PubChem CID 167101757) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
PubChem CID167101757
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC Name(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5ncsc45)cc3)[C@H](CO)C2)cs1
InChIInChI=1S/C24H21N5O2S2/c1-2-22-26-21(14-32-22)27-24(31)28-10-11-29(18(12-28)13-30)17-8-6-16(7-9-17)19-4-3-5-20-23(19)33-15-25-20/h1,3-9,14-15,18,30H,10-13H2,(H,27,31)/t18-/m0/s1
InChIKeyNSLCKLQTWLJKQG-SFHVURJKSA-N
XLogP4.12
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide (CID 167101757) is (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5ncsc45)cc3)[C@H](CO)C2)cs1.
What is the InChIKey of (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide?
The InChIKey is NSLCKLQTWLJKQG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-2-22-26-21(14-32-22)27-24(31)28-10-11-29(18(12-28)13-30)17-8-6-16(7-9-17)19-4-3-5-20-23(19)33-15-25-20/h1,3-9,14-15,18,30H,10-13H2,(H,27,31)/t18-/m0/s1.
What are the key properties of (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide?
(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide is sourced from PubChem (CID 167101757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).