2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C15H26N6OS2 — CID 90568716

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H26N6OS2/c1-19-15(16-17-18-19)24-12-14(22)21-8-5-9-23-11-13(21)10-20-6-3-2-4-7-20/h13H,2-12H2,1H3
InChIKeyXWIJDJUPYPSRNW-UHFFFAOYSA-N
MW370.55 g/mol
LogP1.12
Rot. Bonds5

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90568716) has the molecular formula C15H26N6OS2 and a molecular weight of 370.55 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90568716
Molecular FormulaC15H26N6OS2
Molecular Weight370.55 g/mol
Exact Mass370.16
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H26N6OS2/c1-19-15(16-17-18-19)24-12-14(22)21-8-5-9-23-11-13(21)10-20-6-3-2-4-7-20/h13H,2-12H2,1H3
InChIKeyXWIJDJUPYPSRNW-UHFFFAOYSA-N
XLogP1.12
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568356
1-cyclohexyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115576378
2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
1-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115648631
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568381
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
CID 2995946
N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]cyclohexanecarbohydrazide
CID 863319

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90568716) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is Cn1nnnc1SCC(=O)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is XWIJDJUPYPSRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6OS2/c1-19-15(16-17-18-19)24-12-14(22)21-8-5-9-23-11-13(21)10-20-6-3-2-4-7-20/h13H,2-12H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 370.55 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90568716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).