5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide

C26H29N5O3S — CID 155007893

IUPAC5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
SMILESC=C(C)/C=C(\C=C(/C)CN1CCS(=O)(=O)CC1)c1ccc2[nH]nc(C(=O)Nc3cccnc3)c2c1
InChIInChI=1S/C26H29N5O3S/c1-18(2)13-21(14-19(3)17-31-9-11-35(33,34)12-10-31)20-6-7-24-23(15-20)25(30-29-24)26(32)28-22-5-4-8-27-16-22/h4-8,13-16H,1,9-12,17H2,2-3H3,(H,28,32)(H,29,30)/b19-14+,21-13+
InChIKeyYUYURHROLSJFNL-PLVHOZOXSA-N
MW491.62 g/mol
LogP3.85
Rot. Bonds7

About 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide

5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide (PubChem CID 155007893) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
PubChem CID155007893
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
SMILESC=C(C)/C=C(\C=C(/C)CN1CCS(=O)(=O)CC1)c1ccc2[nH]nc(C(=O)Nc3cccnc3)c2c1
InChIInChI=1S/C26H29N5O3S/c1-18(2)13-21(14-19(3)17-31-9-11-35(33,34)12-10-31)20-6-7-24-23(15-20)25(30-29-24)26(32)28-22-5-4-8-27-16-22/h4-8,13-16H,1,9-12,17H2,2-3H3,(H,28,32)(H,29,30)/b19-14+,21-13+
InChIKeyYUYURHROLSJFNL-PLVHOZOXSA-N
XLogP3.85
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 155017777
5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 135200499
N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
CID 135200303
5-(3-fluoro-2-methylphenyl)-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 123828184
N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
CID 155017781
N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
CID 146233127
5-[5-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 118381720
5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 89445547
5-(5-benzyl-3-pyridinyl)-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 89450774
5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 135200447
5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 155017786
5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 130368490

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
The IUPAC name of 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide (CID 155007893) is 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide is C=C(C)/C=C(\C=C(/C)CN1CCS(=O)(=O)CC1)c1ccc2[nH]nc(C(=O)Nc3cccnc3)c2c1.
What is the InChIKey of 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
The InChIKey is YUYURHROLSJFNL-PLVHOZOXSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-18(2)13-21(14-19(3)17-31-9-11-35(33,34)12-10-31)20-6-7-24-23(15-20)25(30-29-24)26(32)28-22-5-4-8-27-16-22/h4-8,13-16H,1,9-12,17H2,2-3H3,(H,28,32)(H,29,30)/b19-14+,21-13+.
What are the key properties of 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide is sourced from PubChem (CID 155007893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).