6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine

C14H15N3OS — CID 118411219

IUPAC6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine
SMILESCOc1ccc2c(c1)SC(NCc1ccncc1)N2
InChIInChI=1S/C14H15N3OS/c1-18-11-2-3-12-13(8-11)19-14(17-12)16-9-10-4-6-15-7-5-10/h2-8,14,16-17H,9H2,1H3
InChIKeyKVDGUOZXCPVTAA-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.68
Rot. Bonds4

About 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine

6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine (PubChem CID 118411219) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine
PubChem CID118411219
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine
SMILESCOc1ccc2c(c1)SC(NCc1ccncc1)N2
InChIInChI=1S/C14H15N3OS/c1-18-11-2-3-12-13(8-11)19-14(17-12)16-9-10-4-6-15-7-5-10/h2-8,14,16-17H,9H2,1H3
InChIKeyKVDGUOZXCPVTAA-UHFFFAOYSA-N
XLogP2.68
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine (CID 118411219) is 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine is COc1ccc2c(c1)SC(NCc1ccncc1)N2.
What is the InChIKey of 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine?
The InChIKey is KVDGUOZXCPVTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-18-11-2-3-12-13(8-11)19-14(17-12)16-9-10-4-6-15-7-5-10/h2-8,14,16-17H,9H2,1H3.
What are the key properties of 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine?
6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 273.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 118411219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).