tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate

C21H29N3O3S — CID 8927471

IUPACtert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate
SMILESCc1cc(C)c(-c2csc(NC(=O)CCCNC(=O)OC(C)(C)C)n2)c(C)c1
InChIInChI=1S/C21H29N3O3S/c1-13-10-14(2)18(15(3)11-13)16-12-28-19(23-16)24-17(25)8-7-9-22-20(26)27-21(4,5)6/h10-12H,7-9H2,1-6H3,(H,22,26)(H,23,24,25)
InChIKeyLMDOCJSVWIMQBS-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate

tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate (PubChem CID 8927471) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate
PubChem CID8927471
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate
SMILESCc1cc(C)c(-c2csc(NC(=O)CCCNC(=O)OC(C)(C)C)n2)c(C)c1
InChIInChI=1S/C21H29N3O3S/c1-13-10-14(2)18(15(3)11-13)16-12-28-19(23-16)24-17(25)8-7-9-22-20(26)27-21(4,5)6/h10-12H,7-9H2,1-6H3,(H,22,26)(H,23,24,25)
InChIKeyLMDOCJSVWIMQBS-UHFFFAOYSA-N
XLogP4.98
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47116057
tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
4-chloro-N-[3-oxo-3-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]propyl]benzamide
CID 16550158
4-(4-methylphenyl)sulfonyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 41273352
2-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 43951110
2-(4-fluorophenyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7597175
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
CID 84560225
2-piperidin-1-yl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 24593582
N-[3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630708
tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139370768
tert-butyl N-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]phenyl]carbamate
CID 118013446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate (CID 8927471) is tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate is Cc1cc(C)c(-c2csc(NC(=O)CCCNC(=O)OC(C)(C)C)n2)c(C)c1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate?
The InChIKey is LMDOCJSVWIMQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-13-10-14(2)18(15(3)11-13)16-12-28-19(23-16)24-17(25)8-7-9-22-20(26)27-21(4,5)6/h10-12H,7-9H2,1-6H3,(H,22,26)(H,23,24,25).
What are the key properties of tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate?
tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate has a molecular weight of 403.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate is sourced from PubChem (CID 8927471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).