(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide

C16H16N4OS2 — CID 41417261

IUPAC(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1cc(C)nc(S[C@H](C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C16H16N4OS2/c1-9-8-10(2)18-15(17-9)22-11(3)14(21)20-16-19-12-6-4-5-7-13(12)23-16/h4-8,11H,1-3H3,(H,19,20,21)/t11-/m1/s1
InChIKeyLKVFNOFTQYHXDC-LLVKDONJSA-N
MW344.47 g/mol
LogP3.82
Rot. Bonds4

About (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide

(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 41417261) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID41417261
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1cc(C)nc(S[C@H](C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C16H16N4OS2/c1-9-8-10(2)18-15(17-9)22-11(3)14(21)20-16-19-12-6-4-5-7-13(12)23-16/h4-8,11H,1-3H3,(H,19,20,21)/t11-/m1/s1
InChIKeyLKVFNOFTQYHXDC-LLVKDONJSA-N
XLogP3.82
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685853
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450250
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098297
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 41168707
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22782706
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
(2S)-N-(3-acetamidophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417263
N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304282

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide (CID 41417261) is (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide is Cc1cc(C)nc(S[C@H](C)C(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is LKVFNOFTQYHXDC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-9-8-10(2)18-15(17-9)22-11(3)14(21)20-16-19-12-6-4-5-7-13(12)23-16/h4-8,11H,1-3H3,(H,19,20,21)/t11-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide?
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 344.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 41417261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).