N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide

C19H26N4O3S — CID 165419958

IUPACN-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCO[C@H](CN2CCN(c3nsc4ccccc34)CC2)[C@H]1O
InChIInChI=1S/C19H26N4O3S/c1-13(24)20-15-6-11-26-16(18(15)25)12-22-7-9-23(10-8-22)19-14-4-2-3-5-17(14)27-21-19/h2-5,15-16,18,25H,6-12H2,1H3,(H,20,24)/t15-,16+,18-/m0/s1
InChIKeyONZSZFNDAABTJB-JZXOWHBKSA-N
MW390.51 g/mol
LogP1.07
Rot. Bonds4

About N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide

N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide (PubChem CID 165419958) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide
PubChem CID165419958
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCO[C@H](CN2CCN(c3nsc4ccccc34)CC2)[C@H]1O
InChIInChI=1S/C19H26N4O3S/c1-13(24)20-15-6-11-26-16(18(15)25)12-22-7-9-23(10-8-22)19-14-4-2-3-5-17(14)27-21-19/h2-5,15-16,18,25H,6-12H2,1H3,(H,20,24)/t15-,16+,18-/m0/s1
InChIKeyONZSZFNDAABTJB-JZXOWHBKSA-N
XLogP1.07
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide?
The IUPAC name of N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide (CID 165419958) is N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide is CC(=O)N[C@H]1CCO[C@H](CN2CCN(c3nsc4ccccc34)CC2)[C@H]1O.
What is the InChIKey of N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide?
The InChIKey is ONZSZFNDAABTJB-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13(24)20-15-6-11-26-16(18(15)25)12-22-7-9-23(10-8-22)19-14-4-2-3-5-17(14)27-21-19/h2-5,15-16,18,25H,6-12H2,1H3,(H,20,24)/t15-,16+,18-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide?
N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-hydroxyoxan-4-yl]acetamide is sourced from PubChem (CID 165419958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).