(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide

C16H22N4O3S — CID 8883314

IUPAC(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
SMILESCCOc1ccc2nc(NC(=O)[C@H](CC(C)C)NC(N)=O)sc2c1
InChIInChI=1S/C16H22N4O3S/c1-4-23-10-5-6-11-13(8-10)24-16(19-11)20-14(21)12(7-9(2)3)18-15(17)22/h5-6,8-9,12H,4,7H2,1-3H3,(H3,17,18,22)(H,19,20,21)/t12-/m0/s1
InChIKeyHXZNESVCEXZVGB-LBPRGKRZSA-N
MW350.44 g/mol
LogP2.72
Rot. Bonds7

About (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide

(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide (PubChem CID 8883314) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
PubChem CID8883314
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
SMILESCCOc1ccc2nc(NC(=O)[C@H](CC(C)C)NC(N)=O)sc2c1
InChIInChI=1S/C16H22N4O3S/c1-4-23-10-5-6-11-13(8-10)24-16(19-11)20-14(21)12(7-9(2)3)18-15(17)22/h5-6,8-9,12H,4,7H2,1-3H3,(H3,17,18,22)(H,19,20,21)/t12-/m0/s1
InChIKeyHXZNESVCEXZVGB-LBPRGKRZSA-N
XLogP2.72
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23744805
(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8882955
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2235339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide (CID 8883314) is (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide is CCOc1ccc2nc(NC(=O)[C@H](CC(C)C)NC(N)=O)sc2c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide?
The InChIKey is HXZNESVCEXZVGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-4-23-10-5-6-11-13(8-10)24-16(19-11)20-14(21)12(7-9(2)3)18-15(17)22/h5-6,8-9,12H,4,7H2,1-3H3,(H3,17,18,22)(H,19,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide?
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide has a molecular weight of 350.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 8883314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).