N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

C14H15N3O5S — CID 6723590

IUPACN-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NC1=NCCS1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O5S/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/h1-2,5,9,18H,3-4,6-7H2,(H,16,19)(H,15,17,20)/t9-/m0/s1
InChIKeyHEDCDPUQPCLFJF-VIFPVBQESA-N
MW337.36 g/mol
LogP-0.28
Rot. Bonds4

About N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6723590) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID6723590
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC NameN-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NC1=NCCS1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O5S/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/h1-2,5,9,18H,3-4,6-7H2,(H,16,19)(H,15,17,20)/t9-/m0/s1
InChIKeyHEDCDPUQPCLFJF-VIFPVBQESA-N
XLogP-0.28
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 5-0.28
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]-1,3-benzodioxole-5-carboxamide
CID 4159784
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
N-(4,5-dihydro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4513583
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-pyridin-4-ylacetyl)amino]propanamide
CID 4165771
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723555
N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723560
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
1-N,4-N-bis(4,5-dihydro-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 4066059
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103799100
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 6723590) is N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H](CO)C(=O)NC1=NCCS1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HEDCDPUQPCLFJF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15N3O5S/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/h1-2,5,9,18H,3-4,6-7H2,(H,16,19)(H,15,17,20)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 337.36 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6723590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).