tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate

C21H36N4O4S — CID 59414221

IUPACtert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate
SMILESCC(C)c1nc(CN(C)C(=O)CN(CCN2CCOCC2)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C21H36N4O4S/c1-16(2)19-22-17(15-30-19)13-23(6)18(26)14-25(20(27)29-21(3,4)5)8-7-24-9-11-28-12-10-24/h15-16H,7-14H2,1-6H3
InChIKeyPEJXNERTFWMRPL-UHFFFAOYSA-N
MW440.61 g/mol
LogP2.79
Rot. Bonds8

About tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate

tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 59414221) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate
PubChem CID59414221
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Nametert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate
SMILESCC(C)c1nc(CN(C)C(=O)CN(CCN2CCOCC2)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C21H36N4O4S/c1-16(2)19-22-17(15-30-19)13-23(6)18(26)14-25(20(27)29-21(3,4)5)8-7-24-9-11-28-12-10-24/h15-16H,7-14H2,1-6H3
InChIKeyPEJXNERTFWMRPL-UHFFFAOYSA-N
XLogP2.79
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.79
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-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate (CID 59414221) is tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate is CC(C)c1nc(CN(C)C(=O)CN(CCN2CCOCC2)C(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is PEJXNERTFWMRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-16(2)19-22-17(15-30-19)13-23(6)18(26)14-25(20(27)29-21(3,4)5)8-7-24-9-11-28-12-10-24/h15-16H,7-14H2,1-6H3.
What are the key properties of tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate?
tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 440.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 59414221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).