N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide

C14H13N3O5S — CID 4159784

IUPACN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O5S/c18-6-9(13(20)17-14-15-3-4-23-14)16-12(19)8-1-2-10-11(5-8)22-7-21-10/h1-5,9,18H,6-7H2,(H,16,19)(H,15,17,20)
InChIKeyLLQNSSYDFPGLCV-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.60
Rot. Bonds5

About N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4159784) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID4159784
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC NameN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O5S/c18-6-9(13(20)17-14-15-3-4-23-14)16-12(19)8-1-2-10-11(5-8)22-7-21-10/h1-5,9,18H,6-7H2,(H,16,19)(H,15,17,20)
InChIKeyLLQNSSYDFPGLCV-UHFFFAOYSA-N
XLogP0.60
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6415129
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723590
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723555
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723560
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 5171439
1-methyl-N-[(2R)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pyrazole-4-carboxamide
CID 97143319
N-[[2-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 110443683
1-methyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pyrazole-4-carboxamide
CID 97143318
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 2472291
N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71801661

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 4159784) is N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(NC(CO)C(=O)Nc1nccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LLQNSSYDFPGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c18-6-9(13(20)17-14-15-3-4-23-14)16-12(19)8-1-2-10-11(5-8)22-7-21-10/h1-5,9,18H,6-7H2,(H,16,19)(H,15,17,20).
What are the key properties of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 335.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4159784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).