N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide

C28H28ClFN4O5S2 — CID 118619923

IUPACN-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide
SMILESO=C(NCC(C(c1ncc(Cl)s1)C1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(F)cc21)c1ccccc1O
InChIInChI=1S/C28H28ClFN4O5S2/c29-25-15-32-28(40-25)26(16-7-9-39-10-8-16)22(14-31-27(36)19-3-1-2-4-23(19)35)34-21-11-17(30)12-24(20(21)13-33-34)41(37,38)18-5-6-18/h1-4,11-13,15-16,18,22,26,35H,5-10,14H2,(H,31,36)
InChIKeyLFPAZLRCJMGJFJ-UHFFFAOYSA-N
MW619.14 g/mol
LogP5.11
Rot. Bonds9

About N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide

N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide (PubChem CID 118619923) has the molecular formula C28H28ClFN4O5S2 and a molecular weight of 619.14 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide
PubChem CID118619923
Molecular FormulaC28H28ClFN4O5S2
Molecular Weight619.14 g/mol
Exact Mass618.12
IUPAC NameN-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide
SMILESO=C(NCC(C(c1ncc(Cl)s1)C1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(F)cc21)c1ccccc1O
InChIInChI=1S/C28H28ClFN4O5S2/c29-25-15-32-28(40-25)26(16-7-9-39-10-8-16)22(14-31-27(36)19-3-1-2-4-23(19)35)34-21-11-17(30)12-24(20(21)13-33-34)41(37,38)18-5-6-18/h1-4,11-13,15-16,18,22,26,35H,5-10,14H2,(H,31,36)
InChIKeyLFPAZLRCJMGJFJ-UHFFFAOYSA-N
XLogP5.11
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 157477587
(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 56968094
methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate
CID 70660422
(2R)-2-(6-cyano-4-cyclopropylsulfonylindazol-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 67490060
6-cyclopropyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 60571985
2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 86716370
6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
CID 161437252
N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
CID 67106312
2-hydroxy-N-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 39111251
2-methylsulfonyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]benzamide
CID 55642293
N-(2,2-dicyclopropylethyl)-2,4-dihydroxybenzamide
CID 103714393
2-hydroxy-N-(2-methylpropyl)benzamide
CID 22947326

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide (CID 118619923) is N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide is O=C(NCC(C(c1ncc(Cl)s1)C1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(F)cc21)c1ccccc1O.
What is the InChIKey of N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide?
The InChIKey is LFPAZLRCJMGJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O5S2/c29-25-15-32-28(40-25)26(16-7-9-39-10-8-16)22(14-31-27(36)19-3-1-2-4-23(19)35)34-21-11-17(30)12-24(20(21)13-33-34)41(37,38)18-5-6-18/h1-4,11-13,15-16,18,22,26,35H,5-10,14H2,(H,31,36).
What are the key properties of N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide?
N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide has a molecular weight of 619.14 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide is sourced from PubChem (CID 118619923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).