tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate

C24H27N3O4S2 — CID 176658397

IUPACtert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1sc(NC(=O)OC(C)(C)C)nc1-c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H27N3O4S2/c1-16-21(25-22(32-16)26-23(28)31-24(2,3)4)18-12-13-20-17(15-18)9-8-14-27(20)33(29,30)19-10-6-5-7-11-19/h5-7,10-13,15H,8-9,14H2,1-4H3,(H,25,26,28)
InChIKeyFBGFWIILMSGPGZ-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.61
Rot. Bonds4

About tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 176658397) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID176658397
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Nametert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1sc(NC(=O)OC(C)(C)C)nc1-c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H27N3O4S2/c1-16-21(25-22(32-16)26-23(28)31-24(2,3)4)18-12-13-20-17(15-18)9-8-14-27(20)33(29,30)19-10-6-5-7-11-19/h5-7,10-13,15H,8-9,14H2,1-4H3,(H,25,26,28)
InChIKeyFBGFWIILMSGPGZ-UHFFFAOYSA-N
XLogP5.61
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate (CID 176658397) is tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate is Cc1sc(NC(=O)OC(C)(C)C)nc1-c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is FBGFWIILMSGPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-16-21(25-22(32-16)26-23(28)31-24(2,3)4)18-12-13-20-17(15-18)9-8-14-27(20)33(29,30)19-10-6-5-7-11-19/h5-7,10-13,15H,8-9,14H2,1-4H3,(H,25,26,28).
What are the key properties of tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 485.63 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 176658397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).