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

C18H22ClN7OS — CID 89260561

IUPACN-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-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)N1CCNCC1
InChIInChI=1S/C18H22ClN7OS/c1-13(25-8-6-21-7-9-25)2-3-14(10-20)26-15(12-23-24-26)11-22-18(27)16-4-5-17(19)28-16/h2-5,10,12,21H,1,6-9,11,20H2,(H,22,27)/b3-2-,14-10-
InChIKeyCJZCFWHYOCZVBY-SMFZQPRJSA-N
MW419.94 g/mol
LogP1.66
Rot. Bonds7

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

N-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 89260561) has the molecular formula C18H22ClN7OS and a molecular weight of 419.94 g/mol. Its IUPAC name is N-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID89260561
Molecular FormulaC18H22ClN7OS
Molecular Weight419.94 g/mol
Exact Mass419.13
IUPAC NameN-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-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)N1CCNCC1
InChIInChI=1S/C18H22ClN7OS/c1-13(25-8-6-21-7-9-25)2-3-14(10-20)26-15(12-23-24-26)11-22-18(27)16-4-5-17(19)28-16/h2-5,10,12,21H,1,6-9,11,20H2,(H,22,27)/b3-2-,14-10-
InChIKeyCJZCFWHYOCZVBY-SMFZQPRJSA-N
XLogP1.66
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 51.66
H-Bond Donors ≤ 53
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-piperazin-1-ylhexa-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-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 89260561) is N-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-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-piperazin-1-ylhexa-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-piperazin-1-ylhexa-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)N1CCNCC1.
What is the InChIKey of N-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is CJZCFWHYOCZVBY-SMFZQPRJSA-N. The full InChI is InChI=1S/C18H22ClN7OS/c1-13(25-8-6-21-7-9-25)2-3-14(10-20)26-15(12-23-24-26)11-22-18(27)16-4-5-17(19)28-16/h2-5,10,12,21H,1,6-9,11,20H2,(H,22,27)/b3-2-,14-10-.
What are the key properties of N-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 419.94 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1E,3Z)-1-amino-5-piperazin-1-ylhexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 89260561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).