tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane

C24H33FN4O3S — CID 167584254

IUPACtert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1.S
InChIInChI=1S/C24H31FN4O3.H2S/c1-24(2,3)32-23(31)29-10-4-5-17(16-29)22(30)28-13-11-27(12-14-28)21-8-9-26-20-15-18(25)6-7-19(20)21;/h6-9,15,17H,4-5,10-14,16H2,1-3H3;1H2/t17-;/m0./s1
InChIKeyHORPEDBUKHBJCZ-LMOVPXPDSA-N
MW476.62 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane

tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane (PubChem CID 167584254) has the molecular formula C24H33FN4O3S and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane
PubChem CID167584254
Molecular FormulaC24H33FN4O3S
Molecular Weight476.62 g/mol
Exact Mass476.23
IUPAC Nametert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1.S
InChIInChI=1S/C24H31FN4O3.H2S/c1-24(2,3)32-23(31)29-10-4-5-17(16-29)22(30)28-13-11-27(12-14-28)21-8-9-26-20-15-18(25)6-7-19(20)21;/h6-9,15,17H,4-5,10-14,16H2,1-3H3;1H2/t17-;/m0./s1
InChIKeyHORPEDBUKHBJCZ-LMOVPXPDSA-N
XLogP3.78
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane with MolForge

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Related Compounds

tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
CID 166110568
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
azepan-1-yl-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]methanone
CID 91952386
(1-benzoylpiperidin-3-yl)-[4-(7-methoxyquinolin-4-yl)piperazin-1-yl]methanone
CID 166110422
tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
tert-butyl 3-[4-(2-methylquinazolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166110435
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166110445
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
N-[4-[3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidin-1-yl]sulfonylphenyl]acetamide
CID 166110373
[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 166110374
tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 55634686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane (CID 167584254) is tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1.S.
What is the InChIKey of tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane?
The InChIKey is HORPEDBUKHBJCZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C24H31FN4O3.H2S/c1-24(2,3)32-23(31)29-10-4-5-17(16-29)22(30)28-13-11-27(12-14-28)21-8-9-26-20-15-18(25)6-7-19(20)21;/h6-9,15,17H,4-5,10-14,16H2,1-3H3;1H2/t17-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane?
tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane has a molecular weight of 476.62 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane is sourced from PubChem (CID 167584254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).