propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

C21H27N3O3S — CID 52936108

IUPACpropan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3sc(C)nc3C)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
InChIInChI=1S/C21H27N3O3S/c1-11(2)27-21(26)23-18-9-12(3)24(15(6)25)19-8-7-16(10-17(18)19)20-13(4)22-14(5)28-20/h7-8,10-12,18H,9H2,1-6H3,(H,23,26)/t12-,18+/m1/s1
InChIKeyFXTZLYMBNKXATD-XIKOKIGWSA-N
MW401.53 g/mol
LogP4.75
Rot. Bonds3

About propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 52936108) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID52936108
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namepropan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3sc(C)nc3C)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
InChIInChI=1S/C21H27N3O3S/c1-11(2)27-21(26)23-18-9-12(3)24(15(6)25)19-8-7-16(10-17(18)19)20-13(4)22-14(5)28-20/h7-8,10-12,18H,9H2,1-6H3,(H,23,26)/t12-,18+/m1/s1
InChIKeyFXTZLYMBNKXATD-XIKOKIGWSA-N
XLogP4.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 52936108) is propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3sc(C)nc3C)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.
What is the InChIKey of propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is FXTZLYMBNKXATD-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-11(2)27-21(26)23-18-9-12(3)24(15(6)25)19-8-7-16(10-17(18)19)20-13(4)22-14(5)28-20/h7-8,10-12,18H,9H2,1-6H3,(H,23,26)/t12-,18+/m1/s1.
What are the key properties of propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 401.53 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2R,4S)-1-acetyl-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 52936108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).