tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate

C22H25Cl2N5O2S — CID 135257079

IUPACtert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncc(-c3cccc(Cl)c3Cl)c3nsnc23)CC1
InChIInChI=1S/C22H25Cl2N5O2S/c1-21(2,3)31-20(30)26-22(4)8-10-29(11-9-22)19-18-17(27-32-28-18)14(12-25-19)13-6-5-7-15(23)16(13)24/h5-7,12H,8-11H2,1-4H3,(H,26,30)
InChIKeyBWTAMJAMTQXYPJ-UHFFFAOYSA-N
MW494.45 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 135257079) has the molecular formula C22H25Cl2N5O2S and a molecular weight of 494.45 g/mol. Its IUPAC name is tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID135257079
Molecular FormulaC22H25Cl2N5O2S
Molecular Weight494.45 g/mol
Exact Mass493.11
IUPAC Nametert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncc(-c3cccc(Cl)c3Cl)c3nsnc23)CC1
InChIInChI=1S/C22H25Cl2N5O2S/c1-21(2,3)31-20(30)26-22(4)8-10-29(11-9-22)19-18-17(27-32-28-18)14(12-25-19)13-6-5-7-15(23)16(13)24/h5-7,12H,8-11H2,1-4H3,(H,26,30)
InChIKeyBWTAMJAMTQXYPJ-UHFFFAOYSA-N
XLogP5.94
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 150337997
3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid
CID 175495648
tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 156805966
tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300178
tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate
CID 139440578
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 175443132
methyl 6-(2,3-dichlorophenyl)sulfanyl-5-[(4-methoxyphenyl)methoxy]-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
CID 138735087
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 175088344
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate (CID 135257079) is tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(-c3cccc(Cl)c3Cl)c3nsnc23)CC1.
What is the InChIKey of tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is BWTAMJAMTQXYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2S/c1-21(2,3)31-20(30)26-22(4)8-10-29(11-9-22)19-18-17(27-32-28-18)14(12-25-19)13-6-5-7-15(23)16(13)24/h5-7,12H,8-11H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 494.45 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 135257079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).