[3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate

C14H13N5O5S2 — CID 11552975

IUPAC[3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CC(=O)Nc2nc(-c3nonc3N)cs2)c1
InChIInChI=1S/C14H13N5O5S2/c1-26(21,22)23-9-4-2-3-8(5-9)6-11(20)17-14-16-10(7-25-14)12-13(15)19-24-18-12/h2-5,7H,6H2,1H3,(H2,15,19)(H,16,17,20)
InChIKeyHKRWXAJUPYKTRA-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.29
Rot. Bonds6

About [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate

[3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate (PubChem CID 11552975) has the molecular formula C14H13N5O5S2 and a molecular weight of 395.42 g/mol. Its IUPAC name is [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate
PubChem CID11552975
Molecular FormulaC14H13N5O5S2
Molecular Weight395.42 g/mol
Exact Mass395.04
IUPAC Name[3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CC(=O)Nc2nc(-c3nonc3N)cs2)c1
InChIInChI=1S/C14H13N5O5S2/c1-26(21,22)23-9-4-2-3-8(5-9)6-11(20)17-14-16-10(7-25-14)12-13(15)19-24-18-12/h2-5,7H,6H2,1H3,(H2,15,19)(H,16,17,20)
InChIKeyHKRWXAJUPYKTRA-UHFFFAOYSA-N
XLogP1.29
TPSA150.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]-2-anilinoacetamide
CID 11652600
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 2090704
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 2550621
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 7915494
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 86578418
2-(3-methoxyphenyl)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]acetamide
CID 24831672
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 16911472
2-(3-methoxyphenyl)-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 16911422
2-(3-methoxyphenyl)-N-[4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 24829572
2-(3-methoxyphenyl)-N-[4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]acetamide;molecular hydrogen
CID 142892951
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[3-(difluoromethoxy)phenyl]acetamide
CID 86897326
4-[2-[2-(2,3-dimethylphenyl)ethylamino]-1,3-thiazol-4-yl]-1,2,5-oxadiazol-3-amine
CID 143009009

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate?
The IUPAC name of [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate (CID 11552975) is [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CC(=O)Nc2nc(-c3nonc3N)cs2)c1.
What is the InChIKey of [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate?
The InChIKey is HKRWXAJUPYKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O5S2/c1-26(21,22)23-9-4-2-3-8(5-9)6-11(20)17-14-16-10(7-25-14)12-13(15)19-24-18-12/h2-5,7H,6H2,1H3,(H2,15,19)(H,16,17,20).
What are the key properties of [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate?
[3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate has a molecular weight of 395.42 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] methanesulfonate is sourced from PubChem (CID 11552975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).