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

C24H35N5O2S — CID 153404916

IUPACtert-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
SMILESCc1cc(NC(C)C)c(-c2nnc(C34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)s2)cn1
InChIInChI=1S/C24H35N5O2S/c1-15(2)26-18-13-16(3)25-14-17(18)19-28-29-20(32-19)23-7-10-24(11-8-23,12-9-23)27-21(30)31-22(4,5)6/h13-15H,7-12H2,1-6H3,(H,25,26)(H,27,30)
InChIKeyZSGHPKQNINJYOG-UHFFFAOYSA-N
MW457.64 g/mol
LogP5.60
Rot. Bonds5

About 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

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 (PubChem CID 153404916) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153404916
Molecular FormulaC24H35N5O2S
Molecular Weight457.64 g/mol
Exact Mass457.25
IUPAC Nametert-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
SMILESCc1cc(NC(C)C)c(-c2nnc(C34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)s2)cn1
InChIInChI=1S/C24H35N5O2S/c1-15(2)26-18-13-16(3)25-14-17(18)19-28-29-20(32-19)23-7-10-24(11-8-23,12-9-23)27-21(30)31-22(4,5)6/h13-15H,7-12H2,1-6H3,(H,25,26)(H,27,30)
InChIKeyZSGHPKQNINJYOG-UHFFFAOYSA-N
XLogP5.60
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(C)C)c(-c2nnc(C34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)s2)cn1.
What is the InChIKey of 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?
The InChIKey is ZSGHPKQNINJYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-15(2)26-18-13-16(3)25-14-17(18)19-28-29-20(32-19)23-7-10-24(11-8-23,12-9-23)27-21(30)31-22(4,5)6/h13-15H,7-12H2,1-6H3,(H,25,26)(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 457.64 g/mol, XLogP of 5.60, 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-methyl-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 153404916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).