(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C25H30N4O5S2 — CID 145285413

IUPAC(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3N2CCCCC2)c(OC)c1
InChIInChI=1S/C25H30N4O5S2/c1-32-19-7-6-18(23(14-19)33-2)16-29(25-26-17-27-35-25)36(30,31)20-8-9-21-22(10-13-34-24(21)15-20)28-11-4-3-5-12-28/h6-9,14-15,17,22H,3-5,10-13,16H2,1-2H3/t22-/m1/s1
InChIKeyMTJDRWFZLCXACJ-JOCHJYFZSA-N
MW530.67 g/mol
LogP4.26
Rot. Bonds8

About (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285413) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID145285413
Molecular FormulaC25H30N4O5S2
Molecular Weight530.67 g/mol
Exact Mass530.17
IUPAC Name(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3N2CCCCC2)c(OC)c1
InChIInChI=1S/C25H30N4O5S2/c1-32-19-7-6-18(23(14-19)33-2)16-29(25-26-17-27-35-25)36(30,31)20-8-9-21-22(10-13-34-24(21)15-20)28-11-4-3-5-12-28/h6-9,14-15,17,22H,3-5,10-13,16H2,1-2H3/t22-/m1/s1
InChIKeyMTJDRWFZLCXACJ-JOCHJYFZSA-N
XLogP4.26
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene
CID 145285412
N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 162605247
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284004
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146729633
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352052
(4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 158537379
(4S)-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352238
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352022
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352087
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
4-(bromomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284123
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135352073

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285413) is (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3N2CCCCC2)c(OC)c1.
What is the InChIKey of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is MTJDRWFZLCXACJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-32-19-7-6-18(23(14-19)33-2)16-29(25-26-17-27-35-25)36(30,31)20-8-9-21-22(10-13-34-24(21)15-20)28-11-4-3-5-12-28/h6-9,14-15,17,22H,3-5,10-13,16H2,1-2H3/t22-/m1/s1.
What are the key properties of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 530.67 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).