tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate

C15H23N3O3S — CID 169193517

IUPACtert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC1CCCc2scnc21)C(N)=O
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-10(13(16)19)7-9-5-4-6-11-12(9)17-8-22-11/h8-10H,4-7H2,1-3H3,(H2,16,19)(H,18,20)
InChIKeyVAQVHNYHMCRJBB-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate (PubChem CID 169193517) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate
PubChem CID169193517
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC1CCCc2scnc21)C(N)=O
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-10(13(16)19)7-9-5-4-6-11-12(9)17-8-22-11/h8-10H,4-7H2,1-3H3,(H2,16,19)(H,18,20)
InChIKeyVAQVHNYHMCRJBB-UHFFFAOYSA-N
XLogP2.33
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate with MolForge

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Related Compounds

N-(2-aminoethyl)-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 66686410
2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730374
2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[4,5-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731001
2-(2-methoxyethoxy)ethyl N-[1-(6,7-dioxo-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[4,5-c]azonin-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 161894932
tert-butyl N-[1-amino-3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl)-1-oxopropan-2-yl]carbamate
CID 169193316
methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 169193789
methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169193877
2-Amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanamide;hydrochloride
CID 169194218
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169194398
[1-Amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid
CID 170166150
Methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 170166253
Methyl 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 170166940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate (CID 169193517) is tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC1CCCc2scnc21)C(N)=O.
What is the InChIKey of tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is VAQVHNYHMCRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-10(13(16)19)7-9-5-4-6-11-12(9)17-8-22-11/h8-10H,4-7H2,1-3H3,(H2,16,19)(H,18,20).
What are the key properties of tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 325.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 169193517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).