3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

C25H23Cl2N3O3S — CID 24815099

IUPAC3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(Cl)c(O)c(Cl)c2)c1
InChIInChI=1S/C25H23Cl2N3O3S/c1-12-4-3-5-14(6-12)23-21(29-13(2)34-23)25(33)30-11-16-7-17(16)20(30)10-28-24(32)15-8-18(26)22(31)19(27)9-15/h3-6,8-9,16-17,20,31H,7,10-11H2,1-2H3,(H,28,32)/t16-,17-,20-/m1/s1
InChIKeyJKQJFYQFETVXNS-MBOZVWFJSA-N
MW516.45 g/mol
LogP5.33
Rot. Bonds5

About 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 24815099) has the molecular formula C25H23Cl2N3O3S and a molecular weight of 516.45 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID24815099
Molecular FormulaC25H23Cl2N3O3S
Molecular Weight516.45 g/mol
Exact Mass515.08
IUPAC Name3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(Cl)c(O)c(Cl)c2)c1
InChIInChI=1S/C25H23Cl2N3O3S/c1-12-4-3-5-14(6-12)23-21(29-13(2)34-23)25(33)30-11-16-7-17(16)20(30)10-28-24(32)15-8-18(26)22(31)19(27)9-15/h3-6,8-9,16-17,20,31H,7,10-11H2,1-2H3,(H,28,32)/t16-,17-,20-/m1/s1
InChIKeyJKQJFYQFETVXNS-MBOZVWFJSA-N
XLogP5.33
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 24815099) is 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cc(Cl)c(O)c(Cl)c2)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is JKQJFYQFETVXNS-MBOZVWFJSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3S/c1-12-4-3-5-14(6-12)23-21(29-13(2)34-23)25(33)30-11-16-7-17(16)20(30)10-28-24(32)15-8-18(26)22(31)19(27)9-15/h3-6,8-9,16-17,20,31H,7,10-11H2,1-2H3,(H,28,32)/t16-,17-,20-/m1/s1.
What are the key properties of 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 516.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 24815099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).