5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid

C14H18N2O5S — CID 119187224

IUPAC5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid
SMILESNC(=O)CC(NC(=O)c1ccc(C(=O)O)s1)C1CCOCC1
InChIInChI=1S/C14H18N2O5S/c15-12(17)7-9(8-3-5-21-6-4-8)16-13(18)10-1-2-11(22-10)14(19)20/h1-2,8-9H,3-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyLZPFNIYBUKHUBL-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.85
Rot. Bonds6

About 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid

5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 119187224) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID119187224
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid
SMILESNC(=O)CC(NC(=O)c1ccc(C(=O)O)s1)C1CCOCC1
InChIInChI=1S/C14H18N2O5S/c15-12(17)7-9(8-3-5-21-6-4-8)16-13(18)10-1-2-11(22-10)14(19)20/h1-2,8-9H,3-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyLZPFNIYBUKHUBL-UHFFFAOYSA-N
XLogP0.85
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[2-(4-ethylphenoxy)acetyl]amino]-3-(oxan-4-yl)propanamide
CID 95787110
3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(oxan-4-yl)propanamide
CID 126775870
3-[(3-chloro-2-morpholin-4-ylphenyl)carbamoylamino]-3-(oxan-4-yl)propanamide
CID 71854896
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate
CID 97030137
5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 120695960
N-(2-amino-1-cyclopentylethyl)-5-ethylthiophene-2-carboxamide
CID 106737412
5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110815
(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide
CID 99827410
N-(2-amino-1-cyclopropylethyl)-5-chlorothiophene-2-carboxamide;hydrochloride
CID 119617339
5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 119184883
5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 60721960

Frequently Asked Questions

What is the IUPAC name of 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid (CID 119187224) is 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid is NC(=O)CC(NC(=O)c1ccc(C(=O)O)s1)C1CCOCC1.
What is the InChIKey of 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is LZPFNIYBUKHUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c15-12(17)7-9(8-3-5-21-6-4-8)16-13(18)10-1-2-11(22-10)14(19)20/h1-2,8-9H,3-7H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid?
5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-amino-1-(oxan-4-yl)-3-oxopropyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119187224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).