S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate

C26H38ClN3O4S — CID 91086252

IUPACS-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate
SMILESCCC(=O)SC(=Cc1cccc(Cl)c1N1CCCC(NCCN(C)C(=O)OC(C)(C)C)C1)C(C)=O
InChIInChI=1S/C26H38ClN3O4S/c1-7-23(32)35-22(18(2)31)16-19-10-8-12-21(27)24(19)30-14-9-11-20(17-30)28-13-15-29(6)25(33)34-26(3,4)5/h8,10,12,16,20,28H,7,9,11,13-15,17H2,1-6H3
InChIKeyKVZVCFVTORVASF-UHFFFAOYSA-N
MW524.13 g/mol
LogP5.36
Rot. Bonds9

About S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate

S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate (PubChem CID 91086252) has the molecular formula C26H38ClN3O4S and a molecular weight of 524.13 g/mol. Its IUPAC name is S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate.

Molecular Properties

Compound NameS-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate
PubChem CID91086252
Molecular FormulaC26H38ClN3O4S
Molecular Weight524.13 g/mol
Exact Mass523.23
IUPAC NameS-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate
SMILESCCC(=O)SC(=Cc1cccc(Cl)c1N1CCCC(NCCN(C)C(=O)OC(C)(C)C)C1)C(C)=O
InChIInChI=1S/C26H38ClN3O4S/c1-7-23(32)35-22(18(2)31)16-19-10-8-12-21(27)24(19)30-14-9-11-20(17-30)28-13-15-29(6)25(33)34-26(3,4)5/h8,10,12,16,20,28H,7,9,11,13-15,17H2,1-6H3
InChIKeyKVZVCFVTORVASF-UHFFFAOYSA-N
XLogP5.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.13
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate?
The IUPAC name of S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate (CID 91086252) is S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate.
What is the SMILES notation for S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate?
The canonical SMILES for S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate is CCC(=O)SC(=Cc1cccc(Cl)c1N1CCCC(NCCN(C)C(=O)OC(C)(C)C)C1)C(C)=O.
What is the InChIKey of S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate?
The InChIKey is KVZVCFVTORVASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O4S/c1-7-23(32)35-22(18(2)31)16-19-10-8-12-21(27)24(19)30-14-9-11-20(17-30)28-13-15-29(6)25(33)34-26(3,4)5/h8,10,12,16,20,28H,7,9,11,13-15,17H2,1-6H3.
What are the key properties of S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate?
S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate has a molecular weight of 524.13 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3-chloro-2-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]piperidin-1-yl]phenyl]-3-oxobut-1-en-2-yl] propanethioate is sourced from PubChem (CID 91086252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).