3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide

C16H19NO3S — CID 80584078

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCC2CCCS2)cc1C#CCO
InChIInChI=1S/C16H19NO3S/c1-20-15-7-6-13(10-12(15)4-2-8-18)16(19)17-11-14-5-3-9-21-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19)
InChIKeyXGZVKECAWLWWHS-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.66
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 80584078) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
PubChem CID80584078
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCC2CCCS2)cc1C#CCO
InChIInChI=1S/C16H19NO3S/c1-20-15-7-6-13(10-12(15)4-2-8-18)16(19)17-11-14-5-3-9-21-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19)
InChIKeyXGZVKECAWLWWHS-UHFFFAOYSA-N
XLogP1.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80586087
3-methoxy-N-[[(2R)-thiolan-2-yl]methyl]thiophene-2-carboxamide
CID 97064441
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63960550
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 81091777
N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60823808
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 61034335

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide (CID 80584078) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide is COc1ccc(C(=O)NCC2CCCS2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is XGZVKECAWLWWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-15-7-6-13(10-12(15)4-2-8-18)16(19)17-11-14-5-3-9-21-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide has a molecular weight of 305.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 80584078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).