4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

C18H19N5OS — CID 56883812

IUPAC4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccncc1)C1CN(c2nc3ccccc3s2)CCN1
InChIInChI=1S/C18H19N5OS/c24-17(21-11-13-5-7-19-8-6-13)15-12-23(10-9-20-15)18-22-14-3-1-2-4-16(14)25-18/h1-8,15,20H,9-12H2,(H,21,24)
InChIKeyOYTPHMLSPLCCAR-UHFFFAOYSA-N
MW353.45 g/mol
LogP1.79
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide (PubChem CID 56883812) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
PubChem CID56883812
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccncc1)C1CN(c2nc3ccccc3s2)CCN1
InChIInChI=1S/C18H19N5OS/c24-17(21-11-13-5-7-19-8-6-13)15-12-23(10-9-20-15)18-22-14-3-1-2-4-16(14)25-18/h1-8,15,20H,9-12H2,(H,21,24)
InChIKeyOYTPHMLSPLCCAR-UHFFFAOYSA-N
XLogP1.79
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 90610057
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
CID 90604098
(2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 95727533
1-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 47047183
1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 90609970
1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 90609314
N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 43094683
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 61248397
2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
CID 95557731
N-(1H-benzimidazol-2-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90609923

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide (CID 56883812) is 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide is O=C(NCc1ccncc1)C1CN(c2nc3ccccc3s2)CCN1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The InChIKey is OYTPHMLSPLCCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c24-17(21-11-13-5-7-19-8-6-13)15-12-23(10-9-20-15)18-22-14-3-1-2-4-16(14)25-18/h1-8,15,20H,9-12H2,(H,21,24).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 56883812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).