(2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C18H22N2O2S — CID 40784150

IUPAC(2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H22N2O2S/c1-11-8-12(2)10-14(9-11)22-13(3)17(21)20-18-19-15-6-4-5-7-16(15)23-18/h8-10,13H,4-7H2,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyPFCGMYLNRNSBAJ-ZDUSSCGKSA-N
MW330.45 g/mol
LogP4.04
Rot. Bonds4

About (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

(2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 40784150) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID40784150
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H22N2O2S/c1-11-8-12(2)10-14(9-11)22-13(3)17(21)20-18-19-15-6-4-5-7-16(15)23-18/h8-10,13H,4-7H2,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyPFCGMYLNRNSBAJ-ZDUSSCGKSA-N
XLogP4.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-phenoxypropanamide
CID 3302085
(2R)-2-(2-methoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 42278896
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 107025752
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
(2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51502980
(2R)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51502979
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962
4,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-2-carboxamide
CID 146080268
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbutanamide
CID 79013354
2-(3-methyl-4-propan-2-ylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3630491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 40784150) is (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCCC3)c1.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is PFCGMYLNRNSBAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-8-12(2)10-14(9-11)22-13(3)17(21)20-18-19-15-6-4-5-7-16(15)23-18/h8-10,13H,4-7H2,1-3H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
(2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 330.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 40784150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).