N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C29H32FN5O3S2 — CID 123205753

About N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 123205753) has the molecular formula C29H32FN5O3S2 and a molecular weight of 581.74 g/mol. Its IUPAC name is N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 123205753
• Molecular Formula: C29H32FN5O3S2
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.19
• IUPAC Name: N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: CCC(C#N)NC(=O)C1CCCCC1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C29H32FN5O3S2/c1-2-21(17-31)33-28(36)24-6-4-3-5-23(24)26-27(39-29(34-26)25-12-9-20(30)18-32-25)19-7-10-22(11-8-19)35-13-15-40(37,38)16-14-35/h7-12,18,21,23-24H,2-6,13-16H2,1H3,(H,33,36)
• InChIKey: MHQJWFIKGRHMSJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 123205753) is N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is CCC(C#N)NC(=O)C1CCCCC1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is MHQJWFIKGRHMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3S2/c1-2-21(17-31)33-28(36)24-6-4-3-5-23(24)26-27(39-29(34-26)25-12-9-20(30)18-32-25)19-7-10-22(11-8-19)35-13-15-40(37,38)16-14-35/h7-12,18,21,23-24H,2-6,13-16H2,1H3,(H,33,36).

What are the key properties of N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123205753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).