4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine

C26H29ClN2OS — CID 87619591

IUPAC4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine
SMILESC#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CCCC)c1ccccc1
InChIInChI=1S/C26H29ClN2OS/c1-6-8-14-23(20-12-10-9-11-13-20)29(15-7-2)26-28-25(19(4)31-26)21-16-18(3)24(30-5)17-22(21)27/h2,9-13,16-17,23H,6,8,14-15H2,1,3-5H3/t23-/m0/s1
InChIKeyKADGCDOQFTZTMB-QHCPKHFHSA-N
MW453.05 g/mol
LogP7.46
Rot. Bonds9

About 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine

4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine (PubChem CID 87619591) has the molecular formula C26H29ClN2OS and a molecular weight of 453.05 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine
PubChem CID87619591
Molecular FormulaC26H29ClN2OS
Molecular Weight453.05 g/mol
Exact Mass452.17
IUPAC Name4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine
SMILESC#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CCCC)c1ccccc1
InChIInChI=1S/C26H29ClN2OS/c1-6-8-14-23(20-12-10-9-11-13-20)29(15-7-2)26-28-25(19(4)31-26)21-16-18(3)24(30-5)17-22(21)27/h2,9-13,16-17,23H,6,8,14-15H2,1,3-5H3/t23-/m0/s1
InChIKeyKADGCDOQFTZTMB-QHCPKHFHSA-N
XLogP7.46
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine (CID 87619591) is 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine is C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CCCC)c1ccccc1.
What is the InChIKey of 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine?
The InChIKey is KADGCDOQFTZTMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29ClN2OS/c1-6-8-14-23(20-12-10-9-11-13-20)29(15-7-2)26-28-25(19(4)31-26)21-16-18(3)24(30-5)17-22(21)27/h2,9-13,16-17,23H,6,8,14-15H2,1,3-5H3/t23-/m0/s1.
What are the key properties of 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine?
4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine has a molecular weight of 453.05 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine is sourced from PubChem (CID 87619591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).