(1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine

C15H18ClN5S — CID 142971524

IUPAC(1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine
SMILESC=C/C(N)=C(/N)N(C)Cc1nc(-c2ccc(Cl)c(N)c2)cs1
InChIInChI=1S/C15H18ClN5S/c1-3-11(17)15(19)21(2)7-14-20-13(8-22-14)9-4-5-10(16)12(18)6-9/h3-6,8H,1,7,17-19H2,2H3/b15-11+
InChIKeyHHORXEFPAOGFMX-RVDMUPIBSA-N
MW335.86 g/mol
LogP2.75
Rot. Bonds5

About (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine

(1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine (PubChem CID 142971524) has the molecular formula C15H18ClN5S and a molecular weight of 335.86 g/mol. Its IUPAC name is (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine.

Molecular Properties

Compound Name(1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine
PubChem CID142971524
Molecular FormulaC15H18ClN5S
Molecular Weight335.86 g/mol
Exact Mass335.10
IUPAC Name(1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine
SMILESC=C/C(N)=C(/N)N(C)Cc1nc(-c2ccc(Cl)c(N)c2)cs1
InChIInChI=1S/C15H18ClN5S/c1-3-11(17)15(19)21(2)7-14-20-13(8-22-14)9-4-5-10(16)12(18)6-9/h3-6,8H,1,7,17-19H2,2H3/b15-11+
InChIKeyHHORXEFPAOGFMX-RVDMUPIBSA-N
XLogP2.75
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]aniline
CID 39164043
2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 39164058
4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308270
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
N-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558401
2-[[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9174381
5-(3-amino-4-chlorophenyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82482135
2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid
CID 11504113
2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile
CID 82057793
5-(2-ethyl-1,3-thiazol-4-yl)-2-pentoxyaniline
CID 82057785
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 153182995
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003

Frequently Asked Questions

What is the IUPAC name of (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine?
The IUPAC name of (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine (CID 142971524) is (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine.
What is the SMILES notation for (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine?
The canonical SMILES for (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine is C=C/C(N)=C(/N)N(C)Cc1nc(-c2ccc(Cl)c(N)c2)cs1.
What is the InChIKey of (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine?
The InChIKey is HHORXEFPAOGFMX-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H18ClN5S/c1-3-11(17)15(19)21(2)7-14-20-13(8-22-14)9-4-5-10(16)12(18)6-9/h3-6,8H,1,7,17-19H2,2H3/b15-11+.
What are the key properties of (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine?
(1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine has a molecular weight of 335.86 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine is sourced from PubChem (CID 142971524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).