N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine

C16H21N3S2 — CID 86787560

IUPACN-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine
SMILESc1cc(-c2csc(CCCNC3CCCSC3)n2)ccn1
InChIInChI=1S/C16H21N3S2/c1(7-18-14-3-2-10-20-11-14)4-16-19-15(12-21-16)13-5-8-17-9-6-13/h5-6,8-9,12,14,18H,1-4,7,10-11H2
InChIKeyWJEMIVREUYXVTL-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.62
Rot. Bonds6

About N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine

N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine (PubChem CID 86787560) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine.

Molecular Properties

Compound NameN-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine
PubChem CID86787560
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC NameN-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine
SMILESc1cc(-c2csc(CCCNC3CCCSC3)n2)ccn1
InChIInChI=1S/C16H21N3S2/c1(7-18-14-3-2-10-20-11-14)4-16-19-15(12-21-16)13-5-8-17-9-6-13/h5-6,8-9,12,14,18H,1-4,7,10-11H2
InChIKeyWJEMIVREUYXVTL-UHFFFAOYSA-N
XLogP3.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-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 N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine?
The IUPAC name of N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine (CID 86787560) is N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine.
What is the SMILES notation for N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine?
The canonical SMILES for N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine is c1cc(-c2csc(CCCNC3CCCSC3)n2)ccn1.
What is the InChIKey of N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine?
The InChIKey is WJEMIVREUYXVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1(7-18-14-3-2-10-20-11-14)4-16-19-15(12-21-16)13-5-8-17-9-6-13/h5-6,8-9,12,14,18H,1-4,7,10-11H2.
What are the key properties of N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine?
N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine has a molecular weight of 319.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine is sourced from PubChem (CID 86787560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).