N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide

C16H18N2O3S — CID 126842029

IUPACN-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCc1nc(-c2cccc(CNC(=O)C3COCCO3)c2)cs1
InChIInChI=1S/C16H18N2O3S/c1-11-18-14(10-22-11)13-4-2-3-12(7-13)8-17-16(19)15-9-20-5-6-21-15/h2-4,7,10,15H,5-6,8-9H2,1H3,(H,17,19)
InChIKeyDVUOLLRGGMQKQB-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.15
Rot. Bonds4

About N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide

N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide (PubChem CID 126842029) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide
PubChem CID126842029
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCc1nc(-c2cccc(CNC(=O)C3COCCO3)c2)cs1
InChIInChI=1S/C16H18N2O3S/c1-11-18-14(10-22-11)13-4-2-3-12(7-13)8-17-16(19)15-9-20-5-6-21-15/h2-4,7,10,15H,5-6,8-9H2,1H3,(H,17,19)
InChIKeyDVUOLLRGGMQKQB-UHFFFAOYSA-N
XLogP2.15
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 62797794
(2S)-N-(1-benzothiophen-5-ylmethyl)-1,4-dioxane-2-carboxamide
CID 125143390
(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
CID 39890239
(2R)-N-(pyridin-4-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94180635
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
CID 126831793
(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide
CID 94200175
2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanamine
CID 105473201
N-[3-(methylaminomethyl)phenyl]-1,4-dioxane-2-carboxamide
CID 43662818
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95720015
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50834126
N-[[3-(3-methylphenyl)phenyl]methyl]morpholine-2-carboxamide
CID 119767529

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide (CID 126842029) is N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide is Cc1nc(-c2cccc(CNC(=O)C3COCCO3)c2)cs1.
What is the InChIKey of N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is DVUOLLRGGMQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-18-14(10-22-11)13-4-2-3-12(7-13)8-17-16(19)15-9-20-5-6-21-15/h2-4,7,10,15H,5-6,8-9H2,1H3,(H,17,19).
What are the key properties of N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 126842029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).