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

C19H24ClN7OS — CID 89260560

IUPACN-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-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)N1CCCNCC1
InChIInChI=1S/C19H24ClN7OS/c1-14(26-9-2-7-22-8-10-26)3-4-15(11-21)27-16(13-24-25-27)12-23-19(28)17-5-6-18(20)29-17/h3-6,11,13,22H,1-2,7-10,12,21H2,(H,23,28)/b4-3-,15-11-
InChIKeyJTHNGEGEYZDJAF-RUKRVPMWSA-N
MW433.97 g/mol
LogP2.05
Rot. Bonds7

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

N-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 89260560) 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-(1,4-diazepan-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-(1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID89260560
Molecular FormulaC19H24ClN7OS
Molecular Weight433.97 g/mol
Exact Mass433.15
IUPAC NameN-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-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)N1CCCNCC1
InChIInChI=1S/C19H24ClN7OS/c1-14(26-9-2-7-22-8-10-26)3-4-15(11-21)27-16(13-24-25-27)12-23-19(28)17-5-6-18(20)29-17/h3-6,11,13,22H,1-2,7-10,12,21H2,(H,23,28)/b4-3-,15-11-
InChIKeyJTHNGEGEYZDJAF-RUKRVPMWSA-N
XLogP2.05
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

5-chloro-N-((1-(thiophen-2-yl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide
CID 122245663
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CID 129525543
5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24987989
5-chloro-N-[[1-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24988363
5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 57640539
5-Chloro-N-((1-(4-(3-fluoro-2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide
CID 57640703
5-chloro-N-[[1-(2-fluoro-4-isocyanophenyl)triazol-4-yl]methyl]thiophene-2-carboxamide
CID 57640720
5-Chloro-N-((1-(2-fluoro-4-iodophenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide
CID 57640764
5-chloro-N-[[1-[4-(5-fluoro-2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 57640805
5-chloro-N-[[1-[2-fluoro-4-imino-3-(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-yl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 68092392
5-chloro-N-[[1-[6-fluoro-4-imino-5-(pyrrolidin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 68092393
5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide
CID 69251616

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-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-(1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 89260560) is N-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-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-(1,4-diazepan-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-(1,4-diazepan-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)N1CCCNCC1.
What is the InChIKey of N-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is JTHNGEGEYZDJAF-RUKRVPMWSA-N. The full InChI is InChI=1S/C19H24ClN7OS/c1-14(26-9-2-7-22-8-10-26)3-4-15(11-21)27-16(13-24-25-27)12-23-19(28)17-5-6-18(20)29-17/h3-6,11,13,22H,1-2,7-10,12,21H2,(H,23,28)/b4-3-,15-11-.
What are the key properties of N-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[(1E,3Z)-1-amino-5-(1,4-diazepan-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 2.05, 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-(1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 89260560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).