2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide

C26H22ClFN6OS — CID 167031514

IUPAC2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)NC1SC[C@](NC(=O)c3ccc(-n4cnnc4)cc3Cl)(c3cccc(F)c3)CN21
InChIInChI=1S/C26H22ClFN6OS/c1-16-5-8-23-22(9-16)31-25-34(23)12-26(13-36-25,17-3-2-4-18(28)10-17)32-24(35)20-7-6-19(11-21(20)27)33-14-29-30-15-33/h2-11,14-15,25,31H,12-13H2,1H3,(H,32,35)/t25?,26-/m0/s1
InChIKeyPOMUUUAQIFAYEU-AMVUTOCUSA-N
MW521.02 g/mol
LogP4.96
Rot. Bonds4

About 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 167031514) has the molecular formula C26H22ClFN6OS and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID167031514
Molecular FormulaC26H22ClFN6OS
Molecular Weight521.02 g/mol
Exact Mass520.12
IUPAC Name2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)NC1SC[C@](NC(=O)c3ccc(-n4cnnc4)cc3Cl)(c3cccc(F)c3)CN21
InChIInChI=1S/C26H22ClFN6OS/c1-16-5-8-23-22(9-16)31-25-34(23)12-26(13-36-25,17-3-2-4-18(28)10-17)32-24(35)20-7-6-19(11-21(20)27)33-14-29-30-15-33/h2-11,14-15,25,31H,12-13H2,1H3,(H,32,35)/t25?,26-/m0/s1
InChIKeyPOMUUUAQIFAYEU-AMVUTOCUSA-N
XLogP4.96
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 167031514) is 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)NC1SC[C@](NC(=O)c3ccc(-n4cnnc4)cc3Cl)(c3cccc(F)c3)CN21.
What is the InChIKey of 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is POMUUUAQIFAYEU-AMVUTOCUSA-N. The full InChI is InChI=1S/C26H22ClFN6OS/c1-16-5-8-23-22(9-16)31-25-34(23)12-26(13-36-25,17-3-2-4-18(28)10-17)32-24(35)20-7-6-19(11-21(20)27)33-14-29-30-15-33/h2-11,14-15,25,31H,12-13H2,1H3,(H,32,35)/t25?,26-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 521.02 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 167031514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).