tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate

C20H33N5O3S — CID 22321828

IUPACtert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate
SMILESCN1CCC(N2CCN(C(=O)CN(C(=O)OC(C)(C)C)c3nccs3)CC2)CC1
InChIInChI=1S/C20H33N5O3S/c1-20(2,3)28-19(27)25(18-21-7-14-29-18)15-17(26)24-12-10-23(11-13-24)16-5-8-22(4)9-6-16/h7,14,16H,5-6,8-13,15H2,1-4H3
InChIKeyVPSMEULSZIJMRF-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate

tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate (PubChem CID 22321828) has the molecular formula C20H33N5O3S and a molecular weight of 423.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate
PubChem CID22321828
Molecular FormulaC20H33N5O3S
Molecular Weight423.58 g/mol
Exact Mass423.23
IUPAC Nametert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate
SMILESCN1CCC(N2CCN(C(=O)CN(C(=O)OC(C)(C)C)c3nccs3)CC2)CC1
InChIInChI=1S/C20H33N5O3S/c1-20(2,3)28-19(27)25(18-21-7-14-29-18)15-17(26)24-12-10-23(11-13-24)16-5-8-22(4)9-6-16/h7,14,16H,5-6,8-13,15H2,1-4H3
InChIKeyVPSMEULSZIJMRF-UHFFFAOYSA-N
XLogP2.12
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate (CID 22321828) is tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate is CN1CCC(N2CCN(C(=O)CN(C(=O)OC(C)(C)C)c3nccs3)CC2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate?
The InChIKey is VPSMEULSZIJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3S/c1-20(2,3)28-19(27)25(18-21-7-14-29-18)15-17(26)24-12-10-23(11-13-24)16-5-8-22(4)9-6-16/h7,14,16H,5-6,8-13,15H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate?
tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate has a molecular weight of 423.58 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-(1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 22321828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).