(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide

C21H24N4O3S — CID 8882955

IUPAC(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCCOc1ccc2nc(NC(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)sc2c1
InChIInChI=1S/C21H24N4O3S/c1-4-28-15-10-11-16-17(12-15)29-21(23-16)25-19(26)18(13(2)3)24-20(27)22-14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H2,22,24,27)(H,23,25,26)/t18-/m0/s1
InChIKeyCOOHGRDXRARDEQ-SFHVURJKSA-N
MW412.52 g/mol
LogP4.48
Rot. Bonds7

About (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide

(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 8882955) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID8882955
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCCOc1ccc2nc(NC(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)sc2c1
InChIInChI=1S/C21H24N4O3S/c1-4-28-15-10-11-16-17(12-15)29-21(23-16)25-19(26)18(13(2)3)24-20(27)22-14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H2,22,24,27)(H,23,25,26)/t18-/m0/s1
InChIKeyCOOHGRDXRARDEQ-SFHVURJKSA-N
XLogP4.48
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712328
4-ethoxy-N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41229774
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948244
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4811593
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetamide
CID 44827232
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 8882955) is (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide is CCOc1ccc2nc(NC(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)sc2c1.
What is the InChIKey of (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is COOHGRDXRARDEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-28-15-10-11-16-17(12-15)29-21(23-16)25-19(26)18(13(2)3)24-20(27)22-14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H2,22,24,27)(H,23,25,26)/t18-/m0/s1.
What are the key properties of (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 412.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 8882955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).