3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide

C21H29N3O2S — CID 175526209

IUPAC3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide
SMILESCc1cc(O)ccc1CC(CNC(=O)CC(c1cncs1)C1CC1)N(C)C
InChIInChI=1S/C21H29N3O2S/c1-14-8-18(25)7-6-16(14)9-17(24(2)3)11-23-21(26)10-19(15-4-5-15)20-12-22-13-27-20/h6-8,12-13,15,17,19,25H,4-5,9-11H2,1-3H3,(H,23,26)
InChIKeyWYCOBNLNGKSYRP-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.33
Rot. Bonds9

About 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide

3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide (PubChem CID 175526209) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide
PubChem CID175526209
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide
SMILESCc1cc(O)ccc1CC(CNC(=O)CC(c1cncs1)C1CC1)N(C)C
InChIInChI=1S/C21H29N3O2S/c1-14-8-18(25)7-6-16(14)9-17(24(2)3)11-23-21(26)10-19(15-4-5-15)20-12-22-13-27-20/h6-8,12-13,15,17,19,25H,4-5,9-11H2,1-3H3,(H,23,26)
InChIKeyWYCOBNLNGKSYRP-UHFFFAOYSA-N
XLogP3.33
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(furan-3-yl)propanamide
CID 166025500
3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide
CID 175526153
4-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-ylbutanamide
CID 175526198
3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide
CID 167668755
(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane
CID 167673634
(3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylpropanamide
CID 166025522
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 165405456
(3R)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025374
(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide
CID 165404957
4-[(2S)-3-[[(3S)-3-cyclopropyl-3-phenylpropanoyl]amino]-2-(dimethylamino)propyl]-3,5-dimethylbenzamide;4-[(2S)-3-[[(3R)-3-cyclopropyl-3-phenylpropanoyl]amino]-2-(dimethylamino)propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-phenylhexanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 167626677
1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid
CID 167610227
N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167662471

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide?
The IUPAC name of 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide (CID 175526209) is 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide.
What is the SMILES notation for 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide?
The canonical SMILES for 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide is Cc1cc(O)ccc1CC(CNC(=O)CC(c1cncs1)C1CC1)N(C)C.
What is the InChIKey of 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide?
The InChIKey is WYCOBNLNGKSYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-14-8-18(25)7-6-16(14)9-17(24(2)3)11-23-21(26)10-19(15-4-5-15)20-12-22-13-27-20/h6-8,12-13,15,17,19,25H,4-5,9-11H2,1-3H3,(H,23,26).
What are the key properties of 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide?
3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide has a molecular weight of 387.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 175526209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).