2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine

C14H17ClFN3OS — CID 168581737

IUPAC2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine
SMILESCOCCCNc1ccc(F)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C14H17ClFN3OS/c1-20-6-2-5-17-12-4-3-10(16)7-13(12)18-8-11-9-19-14(15)21-11/h3-4,7,9,17-18H,2,5-6,8H2,1H3
InChIKeyMENDITLXGRULGY-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.00
Rot. Bonds8

About 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine

2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine (PubChem CID 168581737) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine
PubChem CID168581737
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine
SMILESCOCCCNc1ccc(F)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C14H17ClFN3OS/c1-20-6-2-5-17-12-4-3-10(16)7-13(12)18-8-11-9-19-14(15)21-11/h3-4,7,9,17-18H,2,5-6,8H2,1H3
InChIKeyMENDITLXGRULGY-UHFFFAOYSA-N
XLogP4.00
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine 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 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine?
The IUPAC name of 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine (CID 168581737) is 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine is COCCCNc1ccc(F)cc1NCc1cnc(Cl)s1.
What is the InChIKey of 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine?
The InChIKey is MENDITLXGRULGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c1-20-6-2-5-17-12-4-3-10(16)7-13(12)18-8-11-9-19-14(15)21-11/h3-4,7,9,17-18H,2,5-6,8H2,1H3.
What are the key properties of 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine?
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine has a molecular weight of 329.83 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine is sourced from PubChem (CID 168581737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).