2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde

C23H35FN6OS — CID 153372226

IUPAC2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde
SMILESCN/C=C(\C=C/CN(C)CCC(C)F)c1nc2cnc(N(C)CCN(C)CC=O)cc2s1
InChIInChI=1S/C23H35FN6OS/c1-18(24)8-10-28(3)9-6-7-19(16-25-2)23-27-20-17-26-22(15-21(20)32-23)30(5)12-11-29(4)13-14-31/h6-7,14-18,25H,8-13H2,1-5H3/b7-6-,19-16+
InChIKeyOWTNQEOOHRFVIA-ZTNUAMBUSA-N
MW462.64 g/mol
LogP3.05
Rot. Bonds14

About 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde

2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde (PubChem CID 153372226) has the molecular formula C23H35FN6OS and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde
PubChem CID153372226
Molecular FormulaC23H35FN6OS
Molecular Weight462.64 g/mol
Exact Mass462.26
IUPAC Name2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde
SMILESCN/C=C(\C=C/CN(C)CCC(C)F)c1nc2cnc(N(C)CCN(C)CC=O)cc2s1
InChIInChI=1S/C23H35FN6OS/c1-18(24)8-10-28(3)9-6-7-19(16-25-2)23-27-20-17-26-22(15-21(20)32-23)30(5)12-11-29(4)13-14-31/h6-7,14-18,25H,8-13H2,1-5H3/b7-6-,19-16+
InChIKeyOWTNQEOOHRFVIA-ZTNUAMBUSA-N
XLogP3.05
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde?
The IUPAC name of 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde (CID 153372226) is 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde is CN/C=C(\C=C/CN(C)CCC(C)F)c1nc2cnc(N(C)CCN(C)CC=O)cc2s1.
What is the InChIKey of 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde?
The InChIKey is OWTNQEOOHRFVIA-ZTNUAMBUSA-N. The full InChI is InChI=1S/C23H35FN6OS/c1-18(24)8-10-28(3)9-6-7-19(16-25-2)23-27-20-17-26-22(15-21(20)32-23)30(5)12-11-29(4)13-14-31/h6-7,14-18,25H,8-13H2,1-5H3/b7-6-,19-16+.
What are the key properties of 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde?
2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde has a molecular weight of 462.64 g/mol, XLogP of 3.05, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(1E,3Z)-5-[3-fluorobutyl(methyl)amino]-1-(methylamino)penta-1,3-dien-2-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-methylamino]ethyl-methylamino]acetaldehyde is sourced from PubChem (CID 153372226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).