tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C23H32ClN5O2S — CID 146393531

IUPACtert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)Nc1cc(Cl)ncc1-c1nnc(C23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)s1
InChIInChI=1S/C23H32ClN5O2S/c1-14(2)26-16-12-17(24)25-13-15(16)18-28-29-19(32-18)22-6-9-23(10-7-22,11-8-22)27-20(30)31-21(3,4)5/h12-14H,6-11H2,1-5H3,(H,25,26)(H,27,30)
InChIKeyHAHJGCGHXSMKLL-UHFFFAOYSA-N
MW478.06 g/mol
LogP5.94
Rot. Bonds5

About tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 146393531) has the molecular formula C23H32ClN5O2S and a molecular weight of 478.06 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID146393531
Molecular FormulaC23H32ClN5O2S
Molecular Weight478.06 g/mol
Exact Mass477.20
IUPAC Nametert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)Nc1cc(Cl)ncc1-c1nnc(C23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)s1
InChIInChI=1S/C23H32ClN5O2S/c1-14(2)26-16-12-17(24)25-13-15(16)18-28-29-19(32-18)22-6-9-23(10-7-22,11-8-22)27-20(30)31-21(3,4)5/h12-14H,6-11H2,1-5H3,(H,25,26)(H,27,30)
InChIKeyHAHJGCGHXSMKLL-UHFFFAOYSA-N
XLogP5.94
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[5-[6-methyl-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 153404916
2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 146393682
tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate
CID 141373394
[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 121347800
tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
CID 140663324
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide
CID 156514361
6-chloro-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90134494
tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
CID 118072382
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate
CID 172626580
tert-butyl N-[1-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]cyclobutyl]carbamate
CID 104879622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 146393531) is tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is CC(C)Nc1cc(Cl)ncc1-c1nnc(C23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)s1.
What is the InChIKey of tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is HAHJGCGHXSMKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2S/c1-14(2)26-16-12-17(24)25-13-15(16)18-28-29-19(32-18)22-6-9-23(10-7-22,11-8-22)27-20(30)31-21(3,4)5/h12-14H,6-11H2,1-5H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 478.06 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 146393531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).