[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone

C17H29N5O3S — CID 70775427

IUPAC[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)C3CCS(=O)(=O)CC3)C2)n1C
InChIInChI=1S/C17H29N5O3S/c1-20(2)12-15-18-19-16(21(15)3)14-5-4-8-22(11-14)17(23)13-6-9-26(24,25)10-7-13/h13-14H,4-12H2,1-3H3
InChIKeyANIRKRKHWZDRSS-UHFFFAOYSA-N
MW383.52 g/mol
LogP0.41
Rot. Bonds4

About [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone

[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 70775427) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID70775427
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)C3CCS(=O)(=O)CC3)C2)n1C
InChIInChI=1S/C17H29N5O3S/c1-20(2)12-15-18-19-16(21(15)3)14-5-4-8-22(11-14)17(23)13-6-9-26(24,25)10-7-13/h13-14H,4-12H2,1-3H3
InChIKeyANIRKRKHWZDRSS-UHFFFAOYSA-N
XLogP0.41
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 70775427) is [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone is CN(C)Cc1nnc(C2CCCN(C(=O)C3CCS(=O)(=O)CC3)C2)n1C.
What is the InChIKey of [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is ANIRKRKHWZDRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-20(2)12-15-18-19-16(21(15)3)14-5-4-8-22(11-14)17(23)13-6-9-26(24,25)10-7-13/h13-14H,4-12H2,1-3H3.
What are the key properties of [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 383.52 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 70775427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).