(Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine

C22H36ClFN4OS — CID 169138858

About (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine

(Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine (PubChem CID 169138858) has the molecular formula C22H36ClFN4OS and a molecular weight of 459.08 g/mol. Its IUPAC name is (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine
• PubChem CID: 169138858
• Molecular Formula: C22H36ClFN4OS
• Molecular Weight: 459.08 g/mol
• Exact Mass: 458.23
• IUPAC Name: (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine
• SMILES: CC(F)C1COC2(CCN(C/C(N)=C/N(N)CCC(C)(C)C)CC2)c2sc(Cl)cc21
• InChI: InChI=1S/C22H36ClFN4OS/c1-15(24)18-14-29-22(20-17(18)11-19(23)30-20)6-8-27(9-7-22)12-16(25)13-28(26)10-5-21(2,3)4/h11,13,15,18H,5-10,12,14,25-26H2,1-4H3/b16-13-
• InChIKey: UNKLCPBXLLIJNR-SSZFMOIBSA-N
• XLogP: 4.58
• TPSA: 67.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.08
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine?

The IUPAC name of (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine (CID 169138858) is (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine.

What is the SMILES notation for (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine?

The canonical SMILES for (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine is CC(F)C1COC2(CCN(C/C(N)=C/N(N)CCC(C)(C)C)CC2)c2sc(Cl)cc21.

What is the InChIKey of (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine?

The InChIKey is UNKLCPBXLLIJNR-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H36ClFN4OS/c1-15(24)18-14-29-22(20-17(18)11-19(23)30-20)6-8-27(9-7-22)12-16(25)13-28(26)10-5-21(2,3)4/h11,13,15,18H,5-10,12,14,25-26H2,1-4H3/b16-13-.

What are the key properties of (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine?

(Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine has a molecular weight of 459.08 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine is sourced from PubChem (CID 169138858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).