(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide

C16H22N4O2S — CID 9406511

IUPAC(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)N(C)[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C16H22N4O2S/c1-9(2)13(19-16(17)22)15(21)20(4)10(3)14-18-11-7-5-6-8-12(11)23-14/h5-10,13H,1-4H3,(H3,17,19,22)/t10-,13+/m1/s1
InChIKeyVLNCEWCOAKYIQQ-MFKMUULPSA-N
MW334.45 g/mol
LogP2.51
Rot. Bonds5

About (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide

(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide (PubChem CID 9406511) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
PubChem CID9406511
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)N(C)[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C16H22N4O2S/c1-9(2)13(19-16(17)22)15(21)20(4)10(3)14-18-11-7-5-6-8-12(11)23-14/h5-10,13H,1-4H3,(H3,17,19,22)/t10-,13+/m1/s1
InChIKeyVLNCEWCOAKYIQQ-MFKMUULPSA-N
XLogP2.51
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468928
(2R)-2-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468931
(2S)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-phenylsulfanylpropanamide
CID 9468945
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide (CID 9406511) is (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)N(C)[C@H](C)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide?
The InChIKey is VLNCEWCOAKYIQQ-MFKMUULPSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-9(2)13(19-16(17)22)15(21)20(4)10(3)14-18-11-7-5-6-8-12(11)23-14/h5-10,13H,1-4H3,(H3,17,19,22)/t10-,13+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide?
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide has a molecular weight of 334.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide is sourced from PubChem (CID 9406511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).