N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C20H21N3O3S2 — CID 8881985

IUPACN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S2/c1-26-16-9-5-3-7-13(16)18(24)21-15(11-12-27-2)19(25)23-20-22-14-8-4-6-10-17(14)28-20/h3-10,15H,11-12H2,1-2H3,(H,21,24)(H,22,23,25)/t15-/m1/s1
InChIKeyMKJHOTPUAJWYRD-OAHLLOKOSA-N
MW415.54 g/mol
LogP3.80
Rot. Bonds8

About N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 8881985) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID8881985
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S2/c1-26-16-9-5-3-7-13(16)18(24)21-15(11-12-27-2)19(25)23-20-22-14-8-4-6-10-17(14)28-20/h3-10,15H,11-12H2,1-2H3,(H,21,24)(H,22,23,25)/t15-/m1/s1
InChIKeyMKJHOTPUAJWYRD-OAHLLOKOSA-N
XLogP3.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide with MolForge

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Related Compounds

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide
CID 55453252
2-methoxy-N-[1-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42894090
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55480724
N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55331704
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 8881985) is N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is MKJHOTPUAJWYRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-26-16-9-5-3-7-13(16)18(24)21-15(11-12-27-2)19(25)23-20-22-14-8-4-6-10-17(14)28-20/h3-10,15H,11-12H2,1-2H3,(H,21,24)(H,22,23,25)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 415.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 8881985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).