N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide

C23H27ClN2O5S2 — CID 142933258

IUPACN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)/C=C/C2CC(O)C2)cc1
InChIInChI=1S/C23H27ClN2O5S2/c24-21-14-25-23(32-21)26-22(28)20(13-15-5-8-31-9-6-15)17-1-3-19(4-2-17)33(29,30)10-7-16-11-18(27)12-16/h1-4,7,10,14-16,18,20,27H,5-6,8-9,11-13H2,(H,25,26,28)/b10-7+
InChIKeyKNTUICQYUYIRBA-JXMROGBWSA-N
MW511.07 g/mol
LogP4.39
Rot. Bonds8

About N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide

N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide (PubChem CID 142933258) has the molecular formula C23H27ClN2O5S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide
PubChem CID142933258
Molecular FormulaC23H27ClN2O5S2
Molecular Weight511.07 g/mol
Exact Mass510.10
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)/C=C/C2CC(O)C2)cc1
InChIInChI=1S/C23H27ClN2O5S2/c24-21-14-25-23(32-21)26-22(28)20(13-15-5-8-31-9-6-15)17-1-3-19(4-2-17)33(29,30)10-7-16-11-18(27)12-16/h1-4,7,10,14-16,18,20,27H,5-6,8-9,11-13H2,(H,25,26,28)/b10-7+
InChIKeyKNTUICQYUYIRBA-JXMROGBWSA-N
XLogP4.39
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide (CID 142933258) is N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide is O=C(Nc1ncc(Cl)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)/C=C/C2CC(O)C2)cc1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide?
The InChIKey is KNTUICQYUYIRBA-JXMROGBWSA-N. The full InChI is InChI=1S/C23H27ClN2O5S2/c24-21-14-25-23(32-21)26-22(28)20(13-15-5-8-31-9-6-15)17-1-3-19(4-2-17)33(29,30)10-7-16-11-18(27)12-16/h1-4,7,10,14-16,18,20,27H,5-6,8-9,11-13H2,(H,25,26,28)/b10-7+.
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide?
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 511.07 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 142933258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).