trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C29H32N6O3S2 — CID 118008819

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(-c2nc([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)c(-c3ccc(N4CCS(=O)(=O)CC4)cc3)s2)nn1
InChIInChI=1S/C29H32N6O3S2/c1-19-6-11-24(34-33-19)28-31-25(22-4-2-3-5-23(22)27(36)32-29(18-30)12-13-29)26(39-28)20-7-9-21(10-8-20)35-14-16-40(37,38)17-15-35/h6-11,22-23H,2-5,12-17H2,1H3,(H,32,36)/t22-,23-/m1/s1
InChIKeyZKFFOIYAFDGXCM-DHIUTWEWSA-N
MW576.75 g/mol
LogP4.26
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118008819) has the molecular formula C29H32N6O3S2 and a molecular weight of 576.75 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118008819
Molecular FormulaC29H32N6O3S2
Molecular Weight576.75 g/mol
Exact Mass576.20
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(-c2nc([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)c(-c3ccc(N4CCS(=O)(=O)CC4)cc3)s2)nn1
InChIInChI=1S/C29H32N6O3S2/c1-19-6-11-24(34-33-19)28-31-25(22-4-2-3-5-23(22)27(36)32-29(18-30)12-13-29)26(39-28)20-7-9-21(10-8-20)35-14-16-40(37,38)17-15-35/h6-11,22-23H,2-5,12-17H2,1H3,(H,32,36)/t22-,23-/m1/s1
InChIKeyZKFFOIYAFDGXCM-DHIUTWEWSA-N
XLogP4.26
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.75
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118008819) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is Cc1ccc(-c2nc([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)c(-c3ccc(N4CCS(=O)(=O)CC4)cc3)s2)nn1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is ZKFFOIYAFDGXCM-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H32N6O3S2/c1-19-6-11-24(34-33-19)28-31-25(22-4-2-3-5-23(22)27(36)32-29(18-30)12-13-29)26(39-28)20-7-9-21(10-8-20)35-14-16-40(37,38)17-15-35/h6-11,22-23H,2-5,12-17H2,1H3,(H,32,36)/t22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 576.75 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118008819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).