(3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C14H21N5O2S2 — CID 97455333

IUPAC(3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCn1nc(-c2csc(C)n2)nc1CN(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N5O2S2/c1-4-19-13(7-18(3)11-5-6-23(20,21)9-11)16-14(17-19)12-8-22-10(2)15-12/h8,11H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyBXXXYUZDDXCJKF-LLVKDONJSA-N
MW355.49 g/mol
LogP1.35
Rot. Bonds5

About (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

(3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 97455333) has the molecular formula C14H21N5O2S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID97455333
Molecular FormulaC14H21N5O2S2
Molecular Weight355.49 g/mol
Exact Mass355.11
IUPAC Name(3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCn1nc(-c2csc(C)n2)nc1CN(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N5O2S2/c1-4-19-13(7-18(3)11-5-6-23(20,21)9-11)16-14(17-19)12-8-22-10(2)15-12/h8,11H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyBXXXYUZDDXCJKF-LLVKDONJSA-N
XLogP1.35
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 97455333) is (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is CCn1nc(-c2csc(C)n2)nc1CN(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is BXXXYUZDDXCJKF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N5O2S2/c1-4-19-13(7-18(3)11-5-6-23(20,21)9-11)16-14(17-19)12-8-22-10(2)15-12/h8,11H,4-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 355.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 97455333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).