N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C16H18N2O3S — CID 102554923

IUPACN-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESO=C(NC1CC(=O)N(C2CC2)C1)C1CSc2ccccc2O1
InChIInChI=1S/C16H18N2O3S/c19-15-7-10(8-18(15)11-5-6-11)17-16(20)13-9-22-14-4-2-1-3-12(14)21-13/h1-4,10-11,13H,5-9H2,(H,17,20)
InChIKeyPMFWPHBGYUBCLZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.42
Rot. Bonds3

About N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 102554923) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID102554923
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESO=C(NC1CC(=O)N(C2CC2)C1)C1CSc2ccccc2O1
InChIInChI=1S/C16H18N2O3S/c19-15-7-10(8-18(15)11-5-6-11)17-16(20)13-9-22-14-4-2-1-3-12(14)21-13/h1-4,10-11,13H,5-9H2,(H,17,20)
InChIKeyPMFWPHBGYUBCLZ-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 95968730
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-phenylurea
CID 110747922
(E)-N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 95985178
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110016100
2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
CID 125151997
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-5-phenylpyrazolidine-3-carboxamide
CID 133108556
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 71789232
3-(2-aminophenyl)-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)propanamide
CID 120610888
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2-(2-methoxyphenyl)acetamide
CID 110719761
N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]naphthalene-1-carboxamide
CID 95985176
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-thiophen-2-ylpropanamide
CID 110719746

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 102554923) is N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is O=C(NC1CC(=O)N(C2CC2)C1)C1CSc2ccccc2O1.
What is the InChIKey of N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is PMFWPHBGYUBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15-7-10(8-18(15)11-5-6-11)17-16(20)13-9-22-14-4-2-1-3-12(14)21-13/h1-4,10-11,13H,5-9H2,(H,17,20).
What are the key properties of N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 102554923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).