[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

C21H22N2O3S — CID 55320336

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(OC(=O)CCCc1nc2ccccc2s1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-15(21(25)22-14-16-8-3-2-4-9-16)26-20(24)13-7-12-19-23-17-10-5-6-11-18(17)27-19/h2-6,8-11,15H,7,12-14H2,1H3,(H,22,25)
InChIKeyNAXUGMPOVQEWHX-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.87
Rot. Bonds8

About [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 55320336) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID55320336
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(OC(=O)CCCc1nc2ccccc2s1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-15(21(25)22-14-16-8-3-2-4-9-16)26-20(24)13-7-12-19-23-17-10-5-6-11-18(17)27-19/h2-6,8-11,15H,7,12-14H2,1H3,(H,22,25)
InChIKeyNAXUGMPOVQEWHX-UHFFFAOYSA-N
XLogP3.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 8748679
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 43028275
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896001
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 55320336) is [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is CC(OC(=O)CCCc1nc2ccccc2s1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is NAXUGMPOVQEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15(21(25)22-14-16-8-3-2-4-9-16)26-20(24)13-7-12-19-23-17-10-5-6-11-18(17)27-19/h2-6,8-11,15H,7,12-14H2,1H3,(H,22,25).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 382.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 55320336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).