(2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide

C22H27N3O2S — CID 51593685

IUPAC(2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide
SMILESCC[C@@H](C)C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1
InChIInChI=1S/C22H27N3O2S/c1-4-14(2)20(26)24(3)22-23-18(13-28-22)16-9-10-19-17(12-16)6-5-11-25(19)21(27)15-7-8-15/h9-10,12-15H,4-8,11H2,1-3H3/t14-/m1/s1
InChIKeyMSZBFFCJMHTULJ-CQSZACIVSA-N
MW397.54 g/mol
LogP4.51
Rot. Bonds5

About (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide

(2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide (PubChem CID 51593685) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide
PubChem CID51593685
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide
SMILESCC[C@@H](C)C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1
InChIInChI=1S/C22H27N3O2S/c1-4-14(2)20(26)24(3)22-23-18(13-28-22)16-9-10-19-17(12-16)6-5-11-25(19)21(27)15-7-8-15/h9-10,12-15H,4-8,11H2,1-3H3/t14-/m1/s1
InChIKeyMSZBFFCJMHTULJ-CQSZACIVSA-N
XLogP4.51
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide?
The IUPAC name of (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide (CID 51593685) is (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide?
The canonical SMILES for (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide is CC[C@@H](C)C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1.
What is the InChIKey of (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide?
The InChIKey is MSZBFFCJMHTULJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-14(2)20(26)24(3)22-23-18(13-28-22)16-9-10-19-17(12-16)6-5-11-25(19)21(27)15-7-8-15/h9-10,12-15H,4-8,11H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide?
(2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide has a molecular weight of 397.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-N,2-dimethylbutanamide is sourced from PubChem (CID 51593685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).