4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide

C28H33N3O2S — CID 58111661

IUPAC4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCCC3CC3)cc2)ccc2cc(CNC3CCSCC3)cnc12
InChIInChI=1S/C28H33N3O2S/c1-19-26(31-28(32)22-4-7-25(8-5-22)33-13-10-20-2-3-20)9-6-23-16-21(18-30-27(19)23)17-29-24-11-14-34-15-12-24/h4-9,16,18,20,24,29H,2-3,10-15,17H2,1H3,(H,31,32)
InChIKeyDSRDJDQBUGYJKB-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.96
Rot. Bonds9

About 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide

4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide (PubChem CID 58111661) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
PubChem CID58111661
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCCC3CC3)cc2)ccc2cc(CNC3CCSCC3)cnc12
InChIInChI=1S/C28H33N3O2S/c1-19-26(31-28(32)22-4-7-25(8-5-22)33-13-10-20-2-3-20)9-6-23-16-21(18-30-27(19)23)17-29-24-11-14-34-15-12-24/h4-9,16,18,20,24,29H,2-3,10-15,17H2,1H3,(H,31,32)
InChIKeyDSRDJDQBUGYJKB-UHFFFAOYSA-N
XLogP5.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
CID 58111660
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide
CID 58111630
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083272
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
4-(cyclopropylmethoxy)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435902
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
CID 58111639
4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
CID 58111701
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
N-[3-[[(2-methoxy-2-methylpropyl)amino]methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083323
N-[8-methyl-3-[(2-methylpropylamino)methyl]quinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083280
N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083283
N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 66726868

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
The IUPAC name of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide (CID 58111661) is 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
The canonical SMILES for 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(OCCC3CC3)cc2)ccc2cc(CNC3CCSCC3)cnc12.
What is the InChIKey of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
The InChIKey is DSRDJDQBUGYJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-19-26(31-28(32)22-4-7-25(8-5-22)33-13-10-20-2-3-20)9-6-23-16-21(18-30-27(19)23)17-29-24-11-14-34-15-12-24/h4-9,16,18,20,24,29H,2-3,10-15,17H2,1H3,(H,31,32).
What are the key properties of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide has a molecular weight of 475.66 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide is sourced from PubChem (CID 58111661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).