tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate

C20H33FN4O2S — CID 144917370

IUPACtert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate
SMILESCCCSN1CCN(C(=O)OC(C)(C)C)CC1CCc1c(F)cncc1NC
InChIInChI=1S/C20H33FN4O2S/c1-6-11-28-25-10-9-24(19(26)27-20(2,3)4)14-15(25)7-8-16-17(21)12-23-13-18(16)22-5/h12-13,15,22H,6-11,14H2,1-5H3
InChIKeyNEASLIQRSHDHCR-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate

tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate (PubChem CID 144917370) has the molecular formula C20H33FN4O2S and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate
PubChem CID144917370
Molecular FormulaC20H33FN4O2S
Molecular Weight412.58 g/mol
Exact Mass412.23
IUPAC Nametert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate
SMILESCCCSN1CCN(C(=O)OC(C)(C)C)CC1CCc1c(F)cncc1NC
InChIInChI=1S/C20H33FN4O2S/c1-6-11-28-25-10-9-24(19(26)27-20(2,3)4)14-15(25)7-8-16-17(21)12-23-13-18(16)22-5/h12-13,15,22H,6-11,14H2,1-5H3
InChIKeyNEASLIQRSHDHCR-UHFFFAOYSA-N
XLogP4.17
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 154927655
tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
CID 121383848
tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
CID 144760428
acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate
CID 144917360
3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138547249
tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092697
2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45072647
3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 138547319
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517
3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid
CID 45073121
tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate
CID 154927740
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate (CID 144917370) is tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate is CCCSN1CCN(C(=O)OC(C)(C)C)CC1CCc1c(F)cncc1NC.
What is the InChIKey of tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate?
The InChIKey is NEASLIQRSHDHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2S/c1-6-11-28-25-10-9-24(19(26)27-20(2,3)4)14-15(25)7-8-16-17(21)12-23-13-18(16)22-5/h12-13,15,22H,6-11,14H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate?
tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate has a molecular weight of 412.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 144917370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).