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

C28H34FN5O4S — CID 66728945

IUPACN-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(N4CCS(=O)(=O)CC4)cc32)CC1
InChIInChI=1S/C28H34FN5O4S/c1-18(2)30-26(35)20-5-9-22(10-6-20)34-25-17-23(33-13-15-39(37,38)16-14-33)11-12-24(25)31-28(34)32-27(36)19-3-7-21(29)8-4-19/h3-4,7-8,11-12,17-18,20,22H,5-6,9-10,13-16H2,1-2H3,(H,30,35)(H,31,32,36)
InChIKeyIURFLGILEZXQIB-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.92
Rot. Bonds6

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

N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (PubChem CID 66728945) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
PubChem CID66728945
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC NameN-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(N4CCS(=O)(=O)CC4)cc32)CC1
InChIInChI=1S/C28H34FN5O4S/c1-18(2)30-26(35)20-5-9-22(10-6-20)34-25-17-23(33-13-15-39(37,38)16-14-33)11-12-24(25)31-28(34)32-27(36)19-3-7-21(29)8-4-19/h3-4,7-8,11-12,17-18,20,22H,5-6,9-10,13-16H2,1-2H3,(H,30,35)(H,31,32,36)
InChIKeyIURFLGILEZXQIB-UHFFFAOYSA-N
XLogP3.92
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.92
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)-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)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (CID 66728945) is N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-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)-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)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(N4CCS(=O)(=O)CC4)cc32)CC1.
What is the InChIKey of N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
The InChIKey is IURFLGILEZXQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-18(2)30-26(35)20-5-9-22(10-6-20)34-25-17-23(33-13-15-39(37,38)16-14-33)11-12-24(25)31-28(34)32-27(36)19-3-7-21(29)8-4-19/h3-4,7-8,11-12,17-18,20,22H,5-6,9-10,13-16H2,1-2H3,(H,30,35)(H,31,32,36).
What are the key properties of N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide has a molecular weight of 555.68 g/mol, XLogP of 3.92, 6 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)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 66728945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).