4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide

C14H19ClN2O3S — CID 56815659

IUPAC4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNC(=O)CCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C14H19ClN2O3S/c15-11-3-1-10(21-11)2-4-12(18)17-9-14(13(16)19)5-7-20-8-6-14/h1,3H,2,4-9H2,(H2,16,19)(H,17,18)
InChIKeyOQOKMSXZWGAKRQ-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.73
Rot. Bonds6

About 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide

4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide (PubChem CID 56815659) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide
PubChem CID56815659
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNC(=O)CCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C14H19ClN2O3S/c15-11-3-1-10(21-11)2-4-12(18)17-9-14(13(16)19)5-7-20-8-6-14/h1,3H,2,4-9H2,(H2,16,19)(H,17,18)
InChIKeyOQOKMSXZWGAKRQ-UHFFFAOYSA-N
XLogP1.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide
CID 167974518
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 79039019
3-(5-chlorothiophen-2-yl)-N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]propanamide
CID 95632333
N-[2-(4-aminophenyl)ethyl]-3-(5-chlorothiophen-2-yl)propanamide
CID 119548205
3-(5-chlorothiophen-2-yl)-N-(2-methylsulfonylethyl)propanamide
CID 60545455
N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 77033295
N-(1-amino-2-methylpropan-2-yl)-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 119522559
4-[[(2-hydroxybenzoyl)amino]methyl]oxane-4-carboxamide
CID 136577715
3-(5-chlorothiophen-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120948373
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324
N-(4-aminocyclohexyl)-3-(5-chlorothiophen-2-yl)propanamide
CID 119475922

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide (CID 56815659) is 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide is NC(=O)C1(CNC(=O)CCc2ccc(Cl)s2)CCOCC1.
What is the InChIKey of 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide?
The InChIKey is OQOKMSXZWGAKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-11-3-1-10(21-11)2-4-12(18)17-9-14(13(16)19)5-7-20-8-6-14/h1,3H,2,4-9H2,(H2,16,19)(H,17,18).
What are the key properties of 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide?
4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide has a molecular weight of 330.84 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 56815659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).