(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide

C14H18N4O2S — CID 8802469

IUPAC(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18N4O2S/c1-9(13(19)17-14(20)15-2)18(3)8-12-16-10-6-4-5-7-11(10)21-12/h4-7,9H,8H2,1-3H3,(H2,15,17,19,20)/t9-/m0/s1
InChIKeyGQAPKLQMBLLFPL-VIFPVBQESA-N
MW306.39 g/mol
LogP1.57
Rot. Bonds4

About (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide

(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide (PubChem CID 8802469) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
PubChem CID8802469
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18N4O2S/c1-9(13(19)17-14(20)15-2)18(3)8-12-16-10-6-4-5-7-11(10)21-12/h4-7,9H,8H2,1-3H3,(H2,15,17,19,20)/t9-/m0/s1
InChIKeyGQAPKLQMBLLFPL-VIFPVBQESA-N
XLogP1.57
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
CID 55409063
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400
(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
CID 34902087
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 17437833
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17468438
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8802297
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide (CID 8802469) is (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide?
The InChIKey is GQAPKLQMBLLFPL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9(13(19)17-14(20)15-2)18(3)8-12-16-10-6-4-5-7-11(10)21-12/h4-7,9H,8H2,1-3H3,(H2,15,17,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide?
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide has a molecular weight of 306.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 8802469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).