ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C18H25N3O3S — CID 55650040

IUPACethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)NCCCc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C18H25N3O3S/c1-4-24-18(23)21-16(12(2)3)17(22)19-11-7-10-15-20-13-8-5-6-9-14(13)25-15/h5-6,8-9,12,16H,4,7,10-11H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyVSRRHHFZBGMDLI-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.12
Rot. Bonds8

About ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55650040) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55650040
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nameethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)NCCCc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C18H25N3O3S/c1-4-24-18(23)21-16(12(2)3)17(22)19-11-7-10-15-20-13-8-5-6-9-14(13)25-15/h5-6,8-9,12,16H,4,7,10-11H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyVSRRHHFZBGMDLI-UHFFFAOYSA-N
XLogP3.12
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.12
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

benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55936649
N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46432293
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024184
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55940464
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55650040) is ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)NCCCc1nc2ccccc2s1)C(C)C.
What is the InChIKey of ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VSRRHHFZBGMDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-4-24-18(23)21-16(12(2)3)17(22)19-11-7-10-15-20-13-8-5-6-9-14(13)25-15/h5-6,8-9,12,16H,4,7,10-11H2,1-3H3,(H,19,22)(H,21,23).
What are the key properties of ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 363.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55650040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).