tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate

C19H21N3O3S2 — CID 139490902

IUPACtert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnsc2c1)c1ccsc1
InChIInChI=1S/C19H21N3O3S2/c1-19(2,3)25-18(24)20-10-15(13-6-7-26-11-13)17(23)22-14-5-4-12-9-21-27-16(12)8-14/h4-9,11,15H,10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyUWNGHBJMJXWGGH-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate

tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate (PubChem CID 139490902) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate
PubChem CID139490902
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Nametert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnsc2c1)c1ccsc1
InChIInChI=1S/C19H21N3O3S2/c1-19(2,3)25-18(24)20-10-15(13-6-7-26-11-13)17(23)22-14-5-4-12-9-21-27-16(12)8-14/h4-9,11,15H,10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyUWNGHBJMJXWGGH-UHFFFAOYSA-N
XLogP4.60
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride
CID 159108654
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
tert-butyl N-thiophen-3-ylcarbamate
CID 736476
tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate
CID 170063009
tert-butyl N-[2-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018226
tert-butyl N-(3-amino-4-hydroxy-4-thiophen-3-ylbutyl)carbamate
CID 83927676
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate (CID 139490902) is tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnsc2c1)c1ccsc1.
What is the InChIKey of tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate?
The InChIKey is UWNGHBJMJXWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-19(2,3)25-18(24)20-10-15(13-6-7-26-11-13)17(23)22-14-5-4-12-9-21-27-16(12)8-14/h4-9,11,15H,10H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate?
tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate has a molecular weight of 403.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate is sourced from PubChem (CID 139490902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).