benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C25H33N5O4S2 — CID 170947173

IUPACbenzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CCC(C1)N2c1nc2c(s1)CN(S(=O)(=O)NC1CCCC1)CC2
InChIInChI=1S/C25H33N5O4S2/c31-25(34-17-18-6-2-1-3-7-18)28-14-20-10-11-21(15-28)30(20)24-26-22-12-13-29(16-23(22)35-24)36(32,33)27-19-8-4-5-9-19/h1-3,6-7,19-21,27H,4-5,8-17H2
InChIKeyATNDCIRKWQNBIH-UHFFFAOYSA-N
MW531.70 g/mol
LogP3.27
Rot. Bonds6

About benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 170947173) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID170947173
Molecular FormulaC25H33N5O4S2
Molecular Weight531.70 g/mol
Exact Mass531.20
IUPAC Namebenzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CCC(C1)N2c1nc2c(s1)CN(S(=O)(=O)NC1CCCC1)CC2
InChIInChI=1S/C25H33N5O4S2/c31-25(34-17-18-6-2-1-3-7-18)28-14-20-10-11-21(15-28)30(20)24-26-22-12-13-29(16-23(22)35-24)36(32,33)27-19-8-4-5-9-19/h1-3,6-7,19-21,27H,4-5,8-17H2
InChIKeyATNDCIRKWQNBIH-UHFFFAOYSA-N
XLogP3.27
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

benzyl 2-sulfamoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 22406958
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-phenylethanone
CID 170947171
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl (3R)-3-[(1-cyclopropylpyrrole-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 99945004
benzyl cyclododecylsulfamoylformate
CID 166991953
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 170947173) is benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is O=C(OCc1ccccc1)N1CC2CCC(C1)N2c1nc2c(s1)CN(S(=O)(=O)NC1CCCC1)CC2.
What is the InChIKey of benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is ATNDCIRKWQNBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c31-25(34-17-18-6-2-1-3-7-18)28-14-20-10-11-21(15-28)30(20)24-26-22-12-13-29(16-23(22)35-24)36(32,33)27-19-8-4-5-9-19/h1-3,6-7,19-21,27H,4-5,8-17H2.
What are the key properties of benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[5-(cyclopentylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 170947173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).