5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine

C17H28ClFN4S — CID 123278732

IUPAC5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESNC1NC2CCC(C3CCCNC3C3CCC(F)=C(Cl)C3)NC2S1
InChIInChI=1S/C17H28ClFN4S/c18-11-8-9(3-4-12(11)19)15-10(2-1-7-21-15)13-5-6-14-16(22-13)24-17(20)23-14/h9-10,13-17,21-23H,1-8,20H2
InChIKeyYLDZQXLJSDQTOK-UHFFFAOYSA-N
MW374.96 g/mol
LogP2.60
Rot. Bonds2

About 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine

5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 123278732) has the molecular formula C17H28ClFN4S and a molecular weight of 374.96 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID123278732
Molecular FormulaC17H28ClFN4S
Molecular Weight374.96 g/mol
Exact Mass374.17
IUPAC Name5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESNC1NC2CCC(C3CCCNC3C3CCC(F)=C(Cl)C3)NC2S1
InChIInChI=1S/C17H28ClFN4S/c18-11-8-9(3-4-12(11)19)15-10(2-1-7-21-15)13-5-6-14-16(22-13)24-17(20)23-14/h9-10,13-17,21-23H,1-8,20H2
InChIKeyYLDZQXLJSDQTOK-UHFFFAOYSA-N
XLogP2.60
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 123278732) is 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine is NC1NC2CCC(C3CCCNC3C3CCC(F)=C(Cl)C3)NC2S1.
What is the InChIKey of 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is YLDZQXLJSDQTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClFN4S/c18-11-8-9(3-4-12(11)19)15-10(2-1-7-21-15)13-5-6-14-16(22-13)24-17(20)23-14/h9-10,13-17,21-23H,1-8,20H2.
What are the key properties of 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine?
5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 374.96 g/mol, XLogP of 2.60, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluorocyclohex-3-en-1-yl)piperidin-3-yl]-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 123278732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).