tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate

C22H32FN3O4S — CID 19963698

IUPACtert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C(O)=C/Cc1cc(CN2CCCCC2)ccn1)C(=O)CSF
InChIInChI=1S/C22H32FN3O4S/c1-22(2,3)30-21(29)26(20(28)16-31-23)15-19(27)8-7-18-13-17(9-10-24-18)14-25-11-5-4-6-12-25/h8-10,13,27H,4-7,11-12,14-16H2,1-3H3/b19-8-
InChIKeyWJTNKGYFYYYLSF-UWVJOHFNSA-N
MW453.58 g/mol
LogP4.43
Rot. Bonds8

About tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate

tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate (PubChem CID 19963698) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate
PubChem CID19963698
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC Nametert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C(O)=C/Cc1cc(CN2CCCCC2)ccn1)C(=O)CSF
InChIInChI=1S/C22H32FN3O4S/c1-22(2,3)30-21(29)26(20(28)16-31-23)15-19(27)8-7-18-13-17(9-10-24-18)14-25-11-5-4-6-12-25/h8-10,13,27H,4-7,11-12,14-16H2,1-3H3/b19-8-
InChIKeyWJTNKGYFYYYLSF-UWVJOHFNSA-N
XLogP4.43
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67804565
2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 18915901
tert-butyl N-methyl-N-[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 66805506
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 22154787
2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 19963688
(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67867548
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
[3-(piperidin-1-ylmethyl)phenyl] N,N-diethylcarbamate
CID 10924256
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
4-(piperidin-1-ylmethyl)-2-propoxypyridine
CID 54041616
ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 90710080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate (CID 19963698) is tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate is CC(C)(C)OC(=O)N(C/C(O)=C/Cc1cc(CN2CCCCC2)ccn1)C(=O)CSF.
What is the InChIKey of tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate?
The InChIKey is WJTNKGYFYYYLSF-UWVJOHFNSA-N. The full InChI is InChI=1S/C22H32FN3O4S/c1-22(2,3)30-21(29)26(20(28)16-31-23)15-19(27)8-7-18-13-17(9-10-24-18)14-25-11-5-4-6-12-25/h8-10,13,27H,4-7,11-12,14-16H2,1-3H3/b19-8-.
What are the key properties of tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate?
tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate is sourced from PubChem (CID 19963698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).