2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole

C20H20N4S2 — CID 56561910

IUPAC2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc2sc(C3CCN(Cn4ccc(-c5ccsc5)n4)CC3)nc2c1
InChIInChI=1S/C20H20N4S2/c1-2-4-19-18(3-1)21-20(26-19)15-5-9-23(10-6-15)14-24-11-7-17(22-24)16-8-12-25-13-16/h1-4,7-8,11-13,15H,5-6,9-10,14H2
InChIKeyNOUPZBJKXPLERM-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.06
Rot. Bonds4

About 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole

2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 56561910) has the molecular formula C20H20N4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID56561910
Molecular FormulaC20H20N4S2
Molecular Weight380.54 g/mol
Exact Mass380.11
IUPAC Name2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc2sc(C3CCN(Cn4ccc(-c5ccsc5)n4)CC3)nc2c1
InChIInChI=1S/C20H20N4S2/c1-2-4-19-18(3-1)21-20(26-19)15-5-9-23(10-6-15)14-24-11-7-17(22-24)16-8-12-25-13-16/h1-4,7-8,11-13,15H,5-6,9-10,14H2
InChIKeyNOUPZBJKXPLERM-UHFFFAOYSA-N
XLogP5.06
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(5-phenyltetrazol-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 9450580
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9241597
2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 56562044
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9241580
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925700

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole (CID 56561910) is 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole is c1ccc2sc(C3CCN(Cn4ccc(-c5ccsc5)n4)CC3)nc2c1.
What is the InChIKey of 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is NOUPZBJKXPLERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S2/c1-2-4-19-18(3-1)21-20(26-19)15-5-9-23(10-6-15)14-24-11-7-17(22-24)16-8-12-25-13-16/h1-4,7-8,11-13,15H,5-6,9-10,14H2.
What are the key properties of 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 380.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 56561910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).