4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine

C12H15N3S — CID 11557701

IUPAC4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine
SMILESNCCCCc1cnc(-c2cccnc2)s1
InChIInChI=1S/C12H15N3S/c13-6-2-1-5-11-9-15-12(16-11)10-4-3-7-14-8-10/h3-4,7-9H,1-2,5-6,13H2
InChIKeyADWQJCPCKUGZRP-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.49
Rot. Bonds5

About 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine

4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine (PubChem CID 11557701) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine
PubChem CID11557701
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine
SMILESNCCCCc1cnc(-c2cccnc2)s1
InChIInChI=1S/C12H15N3S/c13-6-2-1-5-11-9-15-12(16-11)10-4-3-7-14-8-10/h3-4,7-9H,1-2,5-6,13H2
InChIKeyADWQJCPCKUGZRP-UHFFFAOYSA-N
XLogP2.49
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine?
The IUPAC name of 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine (CID 11557701) is 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine.
What is the SMILES notation for 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine?
The canonical SMILES for 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine is NCCCCc1cnc(-c2cccnc2)s1.
What is the InChIKey of 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine?
The InChIKey is ADWQJCPCKUGZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c13-6-2-1-5-11-9-15-12(16-11)10-4-3-7-14-8-10/h3-4,7-9H,1-2,5-6,13H2.
What are the key properties of 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine?
4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine has a molecular weight of 233.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butan-1-amine is sourced from PubChem (CID 11557701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).