2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C19H23N5S2 — CID 16586502

IUPAC2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCC1CCN(c2nnc(SCc3nc4ccccc4s3)n2C2CC2)CC1
InChIInChI=1S/C19H23N5S2/c1-13-8-10-23(11-9-13)18-21-22-19(24(18)14-6-7-14)25-12-17-20-15-4-2-3-5-16(15)26-17/h2-5,13-14H,6-12H2,1H3
InChIKeyTVIDKRRGAXFGDQ-UHFFFAOYSA-N
MW385.56 g/mol
LogP4.75
Rot. Bonds5

About 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 16586502) has the molecular formula C19H23N5S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID16586502
Molecular FormulaC19H23N5S2
Molecular Weight385.56 g/mol
Exact Mass385.14
IUPAC Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCC1CCN(c2nnc(SCc3nc4ccccc4s3)n2C2CC2)CC1
InChIInChI=1S/C19H23N5S2/c1-13-8-10-23(11-9-13)18-21-22-19(24(18)14-6-7-14)25-12-17-20-15-4-2-3-5-16(15)26-17/h2-5,13-14H,6-12H2,1H3
InChIKeyTVIDKRRGAXFGDQ-UHFFFAOYSA-N
XLogP4.75
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309514
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 16586518
N-benzyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586445
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51319338
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42886979
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 16586652
4-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46694323
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 78765201
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743
N-(2-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586417

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 16586502) is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is CC1CCN(c2nnc(SCc3nc4ccccc4s3)n2C2CC2)CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is TVIDKRRGAXFGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S2/c1-13-8-10-23(11-9-13)18-21-22-19(24(18)14-6-7-14)25-12-17-20-15-4-2-3-5-16(15)26-17/h2-5,13-14H,6-12H2,1H3.
What are the key properties of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 385.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 16586502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).