1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone

C27H30N2O2S — CID 58048500

IUPAC1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone
SMILESCc1ccc(C2(C(=O)Cc3ncc(C(c4ccccc4)N4CC[C@@H](O)C4)s3)CC2)cc1C
InChIInChI=1S/C27H30N2O2S/c1-18-8-9-21(14-19(18)2)27(11-12-27)24(31)15-25-28-16-23(32-25)26(20-6-4-3-5-7-20)29-13-10-22(30)17-29/h3-9,14,16,22,26,30H,10-13,15,17H2,1-2H3/t22-,26?/m1/s1
InChIKeyDSOMASPQDWXSAX-FPSALIRRSA-N
MW446.62 g/mol
LogP4.76
Rot. Bonds7

About 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone

1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone (PubChem CID 58048500) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone
PubChem CID58048500
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone
SMILESCc1ccc(C2(C(=O)Cc3ncc(C(c4ccccc4)N4CC[C@@H](O)C4)s3)CC2)cc1C
InChIInChI=1S/C27H30N2O2S/c1-18-8-9-21(14-19(18)2)27(11-12-27)24(31)15-25-28-16-23(32-25)26(20-6-4-3-5-7-20)29-13-10-22(30)17-29/h3-9,14,16,22,26,30H,10-13,15,17H2,1-2H3/t22-,26?/m1/s1
InChIKeyDSOMASPQDWXSAX-FPSALIRRSA-N
XLogP4.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 58048485
1-(1-phenylcyclopropyl)-2-[5-(1-phenylethyl)-1,3-thiazol-2-yl]ethanone
CID 58554324
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 88910948
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone
CID 58554320
2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58048549
2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58048532
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
CID 58554491
N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide
CID 59757109
1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554370
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone
CID 58554382
N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane
CID 90818316
1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
CID 163432862

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone (CID 58048500) is 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone is Cc1ccc(C2(C(=O)Cc3ncc(C(c4ccccc4)N4CC[C@@H](O)C4)s3)CC2)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone?
The InChIKey is DSOMASPQDWXSAX-FPSALIRRSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-18-8-9-21(14-19(18)2)27(11-12-27)24(31)15-25-28-16-23(32-25)26(20-6-4-3-5-7-20)29-13-10-22(30)17-29/h3-9,14,16,22,26,30H,10-13,15,17H2,1-2H3/t22-,26?/m1/s1.
What are the key properties of 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone?
1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 446.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58048500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).