N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C19H24ClN7OS — CID 89260562

IUPACN-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESC=C(/C=C\C(=C/N)n1nncc1CNC(=O)c1ccc(Cl)s1)N1CCN(C)CC1
InChIInChI=1S/C19H24ClN7OS/c1-14(26-9-7-25(2)8-10-26)3-4-15(11-21)27-16(13-23-24-27)12-22-19(28)17-5-6-18(20)29-17/h3-6,11,13H,1,7-10,12,21H2,2H3,(H,22,28)/b4-3-,15-11-
InChIKeyKNWVYHVJUDLBRK-RUKRVPMWSA-N
MW433.97 g/mol
LogP2.00
Rot. Bonds7

About N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 89260562) has the molecular formula C19H24ClN7OS and a molecular weight of 433.97 g/mol. Its IUPAC name is N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID89260562
Molecular FormulaC19H24ClN7OS
Molecular Weight433.97 g/mol
Exact Mass433.15
IUPAC NameN-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESC=C(/C=C\C(=C/N)n1nncc1CNC(=O)c1ccc(Cl)s1)N1CCN(C)CC1
InChIInChI=1S/C19H24ClN7OS/c1-14(26-9-7-25(2)8-10-26)3-4-15(11-21)27-16(13-23-24-27)12-22-19(28)17-5-6-18(20)29-17/h3-6,11,13H,1,7-10,12,21H2,2H3,(H,22,28)/b4-3-,15-11-
InChIKeyKNWVYHVJUDLBRK-RUKRVPMWSA-N
XLogP2.00
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 89260562) is N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is C=C(/C=C\C(=C/N)n1nncc1CNC(=O)c1ccc(Cl)s1)N1CCN(C)CC1.
What is the InChIKey of N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is KNWVYHVJUDLBRK-RUKRVPMWSA-N. The full InChI is InChI=1S/C19H24ClN7OS/c1-14(26-9-7-25(2)8-10-26)3-4-15(11-21)27-16(13-23-24-27)12-22-19(28)17-5-6-18(20)29-17/h3-6,11,13H,1,7-10,12,21H2,2H3,(H,22,28)/b4-3-,15-11-.
What are the key properties of N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 433.97 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1E,3Z)-1-amino-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 89260562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).