tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate

C23H35N3O2S — CID 126719487

IUPACtert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCCN(CC)CCCCc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C23H35N3O2S/c1-6-26(7-2)15-9-8-10-18-11-13-19(14-12-18)21-24-16-20(29-21)17-25-22(27)28-23(3,4)5/h11-14,16H,6-10,15,17H2,1-5H3,(H,25,27)
InChIKeyYXPIOXIQZZHTBN-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.50
Rot. Bonds10

About tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate

tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 126719487) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID126719487
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Nametert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCCN(CC)CCCCc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C23H35N3O2S/c1-6-26(7-2)15-9-8-10-18-11-13-19(14-12-18)21-24-16-20(29-21)17-25-22(27)28-23(3,4)5/h11-14,16H,6-10,15,17H2,1-5H3,(H,25,27)
InChIKeyYXPIOXIQZZHTBN-UHFFFAOYSA-N
XLogP5.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
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-[[2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719795
tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719862
tert-butyl N-[[2-(5-ethyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 158874937
tert-butyl N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 126719888
tert-butyl N-[[2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 126719799
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719396
tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719717
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 139394257
tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate
CID 59988344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (CID 126719487) is tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is CCN(CC)CCCCc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1.
What is the InChIKey of tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is YXPIOXIQZZHTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-6-26(7-2)15-9-8-10-18-11-13-19(14-12-18)21-24-16-20(29-21)17-25-22(27)28-23(3,4)5/h11-14,16H,6-10,15,17H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 417.62 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126719487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).