tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate

C22H31N3O5S — CID 55973426

IUPACtert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C22H31N3O5S/c1-22(2,3)30-21(27)23-18-11-14-24(15-12-18)20(26)10-7-17-5-8-19(9-6-17)25-13-4-16-31(25,28)29/h5-10,18H,4,11-16H2,1-3H3,(H,23,27)/b10-7+
InChIKeyQRJBSJLYDAWRFR-JXMROGBWSA-N
MW449.57 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate (PubChem CID 55973426) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
PubChem CID55973426
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Nametert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C22H31N3O5S/c1-22(2,3)30-21(27)23-18-11-14-24(15-12-18)20(26)10-7-17-5-8-19(9-6-17)25-13-4-16-31(25,28)29/h5-10,18H,4,11-16H2,1-3H3,(H,23,27)/b10-7+
InChIKeyQRJBSJLYDAWRFR-JXMROGBWSA-N
XLogP2.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55972528
[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate
CID 71899190
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one
CID 42937217
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate (CID 55973426) is tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The InChIKey is QRJBSJLYDAWRFR-JXMROGBWSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-22(2,3)30-21(27)23-18-11-14-24(15-12-18)20(26)10-7-17-5-8-19(9-6-17)25-13-4-16-31(25,28)29/h5-10,18H,4,11-16H2,1-3H3,(H,23,27)/b10-7+.
What are the key properties of tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate has a molecular weight of 449.57 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55973426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).