(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

C19H21N7OS — CID 138377906

IUPAC(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCc2sc(-c3ccncc3)nc2C1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C19H21N7OS/c27-18(25-7-9-26(10-8-25)19-21-12-22-24-19)14-1-2-16-15(11-14)23-17(28-16)13-3-5-20-6-4-13/h3-6,12,14H,1-2,7-11H2,(H,21,22,24)
InChIKeyBUUDHUQNQMZUBT-UHFFFAOYSA-N
MW395.49 g/mol
LogP1.78
Rot. Bonds3

About (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 138377906) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID138377906
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCc2sc(-c3ccncc3)nc2C1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C19H21N7OS/c27-18(25-7-9-26(10-8-25)19-21-12-22-24-19)14-1-2-16-15(11-14)23-17(28-16)13-3-5-20-6-4-13/h3-6,12,14H,1-2,7-11H2,(H,21,22,24)
InChIKeyBUUDHUQNQMZUBT-UHFFFAOYSA-N
XLogP1.78
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride
CID 154921909
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138382033
(5R)-1-cyclopentyl-5-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]piperidin-2-one
CID 126451283
N-(cyclobutylmethyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138386516
N-(4-aminocyclohexyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138380021
2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138379319
piperidin-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203258
azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203315
N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138378744
N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138381472
(2-ethylpiperidin-1-yl)-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203448

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 138377906) is (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is O=C(C1CCc2sc(-c3ccncc3)nc2C1)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is BUUDHUQNQMZUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c27-18(25-7-9-26(10-8-25)19-21-12-22-24-19)14-1-2-16-15(11-14)23-17(28-16)13-3-5-20-6-4-13/h3-6,12,14H,1-2,7-11H2,(H,21,22,24).
What are the key properties of (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 395.49 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 138377906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).