N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

C9H14N4O3S — CID 80616205

IUPACN-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)NCC2COCCO2)s1
InChIInChI=1S/C9H14N4O3S/c1-10-9-13-12-8(17-9)7(14)11-4-6-5-15-2-3-16-6/h6H,2-5H2,1H3,(H,10,13)(H,11,14)
InChIKeyLKGDOHFYXBDQIC-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.28
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80616205) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80616205
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)NCC2COCCO2)s1
InChIInChI=1S/C9H14N4O3S/c1-10-9-13-12-8(17-9)7(14)11-4-6-5-15-2-3-16-6/h6H,2-5H2,1H3,(H,10,13)(H,11,14)
InChIKeyLKGDOHFYXBDQIC-UHFFFAOYSA-N
XLogP-0.28
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80616205) is N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)NCC2COCCO2)s1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LKGDOHFYXBDQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-10-9-13-12-8(17-9)7(14)11-4-6-5-15-2-3-16-6/h6H,2-5H2,1H3,(H,10,13)(H,11,14).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 258.30 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80616205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).