2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C16H18N2O3S — CID 70720578

IUPAC2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1COCCO1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c19-16(17-9-13-10-20-6-7-21-13)14-11-22-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,17,19)
InChIKeyMYXCQNNBYLYDQN-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.88
Rot. Bonds5

About 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 70720578) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID70720578
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1COCCO1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c19-16(17-9-13-10-20-6-7-21-13)14-11-22-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,17,19)
InChIKeyMYXCQNNBYLYDQN-UHFFFAOYSA-N
XLogP1.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 70720578) is 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCC1COCCO1)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MYXCQNNBYLYDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-16(17-9-13-10-20-6-7-21-13)14-11-22-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,17,19).
What are the key properties of 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70720578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).