N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide

C29H36FN5O4S — CID 56655161

IUPACN-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCS(=O)(=O)CC4)cc32)CC1
InChIInChI=1S/C29H36FN5O4S/c1-19(2)31-27(36)22-6-10-24(11-7-22)35-26-17-20(18-34-13-15-40(38,39)16-14-34)3-12-25(26)32-29(35)33-28(37)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24H,6-7,10-11,13-16,18H2,1-2H3,(H,31,36)(H,32,33,37)
InChIKeyKXBVAEYOASHXNT-UHFFFAOYSA-N
MW569.70 g/mol
LogP3.91
Rot. Bonds7

About N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide

N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (PubChem CID 56655161) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
PubChem CID56655161
Molecular FormulaC29H36FN5O4S
Molecular Weight569.70 g/mol
Exact Mass569.25
IUPAC NameN-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCS(=O)(=O)CC4)cc32)CC1
InChIInChI=1S/C29H36FN5O4S/c1-19(2)31-27(36)22-6-10-24(11-7-22)35-26-17-20(18-34-13-15-40(38,39)16-14-34)3-12-25(26)32-29(35)33-28(37)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24H,6-7,10-11,13-16,18H2,1-2H3,(H,31,36)(H,32,33,37)
InChIKeyKXBVAEYOASHXNT-UHFFFAOYSA-N
XLogP3.91
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (CID 56655161) is N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCS(=O)(=O)CC4)cc32)CC1.
What is the InChIKey of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
The InChIKey is KXBVAEYOASHXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c1-19(2)31-27(36)22-6-10-24(11-7-22)35-26-17-20(18-34-13-15-40(38,39)16-14-34)3-12-25(26)32-29(35)33-28(37)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24H,6-7,10-11,13-16,18H2,1-2H3,(H,31,36)(H,32,33,37).
What are the key properties of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide has a molecular weight of 569.70 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 56655161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).