1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine

C16H27N3S — CID 65322355

IUPAC1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCCCc1nc(N2CCCC3CCCC32)sc1CNC
InChIInChI=1S/C16H27N3S/c1-3-6-13-15(11-17-2)20-16(18-13)19-10-5-8-12-7-4-9-14(12)19/h12,14,17H,3-11H2,1-2H3
InChIKeyPQKQVHUMRIKTSR-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.58
Rot. Bonds5

About 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine

1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 65322355) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID65322355
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCCCc1nc(N2CCCC3CCCC32)sc1CNC
InChIInChI=1S/C16H27N3S/c1-3-6-13-15(11-17-2)20-16(18-13)19-10-5-8-12-7-4-9-14(12)19/h12,14,17H,3-11H2,1-2H3
InChIKeyPQKQVHUMRIKTSR-UHFFFAOYSA-N
XLogP3.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine (CID 65322355) is 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine is CCCc1nc(N2CCCC3CCCC32)sc1CNC.
What is the InChIKey of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is PQKQVHUMRIKTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-3-6-13-15(11-17-2)20-16(18-13)19-10-5-8-12-7-4-9-14(12)19/h12,14,17H,3-11H2,1-2H3.
What are the key properties of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 293.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 65322355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).