2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide

C17H17ClN4O4S2 — CID 150236005

IUPAC2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide
SMILESCOc1ccc(Cl)cc1-c1noc([C@H]2[C@H](c3ncc(S(N)(=O)=O)s3)C2(C)C)n1
InChIInChI=1S/C17H17ClN4O4S2/c1-17(2)12(13(17)16-20-7-11(27-16)28(19,23)24)15-21-14(22-26-15)9-6-8(18)4-5-10(9)25-3/h4-7,12-13H,1-3H3,(H2,19,23,24)/t12-,13-/m1/s1
InChIKeyFWNBKMNABVPWPR-CHWSQXEVSA-N
MW440.93 g/mol
LogP3.41
Rot. Bonds5

About 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide

2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide (PubChem CID 150236005) has the molecular formula C17H17ClN4O4S2 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide
PubChem CID150236005
Molecular FormulaC17H17ClN4O4S2
Molecular Weight440.93 g/mol
Exact Mass440.04
IUPAC Name2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide
SMILESCOc1ccc(Cl)cc1-c1noc([C@H]2[C@H](c3ncc(S(N)(=O)=O)s3)C2(C)C)n1
InChIInChI=1S/C17H17ClN4O4S2/c1-17(2)12(13(17)16-20-7-11(27-16)28(19,23)24)15-21-14(22-26-15)9-6-8(18)4-5-10(9)25-3/h4-7,12-13H,1-3H3,(H2,19,23,24)/t12-,13-/m1/s1
InChIKeyFWNBKMNABVPWPR-CHWSQXEVSA-N
XLogP3.41
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 162346144
4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130448190
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxybenzenesulfonamide
CID 50747537
3-(5-chloro-2-methoxyphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 102538095
1-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 19332731
4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448696
5-(2-bromophenyl)-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 19332501
2-[(1R,2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-1,3-thiazole-5-sulfonamide
CID 152716425
4-[(1R,2R)-2-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130466695
4-[(1R,3R)-3-[3-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448161
3-(5-chloro-2-methoxyphenyl)-5-(2-iodophenyl)-1,2,4-oxadiazole
CID 19332463
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106819954

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide (CID 150236005) is 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide is COc1ccc(Cl)cc1-c1noc([C@H]2[C@H](c3ncc(S(N)(=O)=O)s3)C2(C)C)n1.
What is the InChIKey of 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide?
The InChIKey is FWNBKMNABVPWPR-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H17ClN4O4S2/c1-17(2)12(13(17)16-20-7-11(27-16)28(19,23)24)15-21-14(22-26-15)9-6-8(18)4-5-10(9)25-3/h4-7,12-13H,1-3H3,(H2,19,23,24)/t12-,13-/m1/s1.
What are the key properties of 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide?
2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 440.93 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 150236005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).