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

C19H27N3O3S — CID 126719862

IUPACtert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCCN)cc2)s1
InChIInChI=1S/C19H27N3O3S/c1-19(2,3)25-18(23)22-13-16-12-21-17(26-16)14-6-8-15(9-7-14)24-11-5-4-10-20/h6-9,12H,4-5,10-11,13,20H2,1-3H3,(H,22,23)
InChIKeyBFFZYZRGGDZMNB-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.95
Rot. Bonds8

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

tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 126719862) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID126719862
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nametert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCCN)cc2)s1
InChIInChI=1S/C19H27N3O3S/c1-19(2,3)25-18(23)22-13-16-12-21-17(26-16)14-6-8-15(9-7-14)24-11-5-4-10-20/h6-9,12H,4-5,10-11,13,20H2,1-3H3,(H,22,23)
InChIKeyBFFZYZRGGDZMNB-UHFFFAOYSA-N
XLogP3.95
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine
CID 126719860
tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719487
tert-butyl N-[[2-(5-ethyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 158874937
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
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-[[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-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
N-[[2-(4-propoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 62495260
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate (CID 126719862) is tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCCN)cc2)s1.
What is the InChIKey of tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is BFFZYZRGGDZMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-19(2,3)25-18(23)22-13-16-12-21-17(26-16)14-6-8-15(9-7-14)24-11-5-4-10-20/h6-9,12H,4-5,10-11,13,20H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 377.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126719862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).