4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine

C13H16ClN3OS — CID 100639506

IUPAC4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
SMILESCCOCCCNc1nc(-c2ccncc2Cl)cs1
InChIInChI=1S/C13H16ClN3OS/c1-2-18-7-3-5-16-13-17-12(9-19-13)10-4-6-15-8-11(10)14/h4,6,8-9H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyIVPVZMKTBJGCBM-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.70
Rot. Bonds7

About 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine

4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine (PubChem CID 100639506) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
PubChem CID100639506
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
SMILESCCOCCCNc1nc(-c2ccncc2Cl)cs1
InChIInChI=1S/C13H16ClN3OS/c1-2-18-7-3-5-16-13-17-12(9-19-13)10-4-6-15-8-11(10)14/h4,6,8-9H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyIVPVZMKTBJGCBM-UHFFFAOYSA-N
XLogP3.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine (CID 100639506) is 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine is CCOCCCNc1nc(-c2ccncc2Cl)cs1.
What is the InChIKey of 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
The InChIKey is IVPVZMKTBJGCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-2-18-7-3-5-16-13-17-12(9-19-13)10-4-6-15-8-11(10)14/h4,6,8-9H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine has a molecular weight of 297.81 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 100639506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).