tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate

C18H22F3N7O2S — CID 66749514

IUPACtert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nn2cc(-c3cnc(N)c(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C18H22F3N7O2S/c1-17(2,3)30-16(29)24-6-4-5-23-14-27-28-9-12(26-15(28)31-14)10-7-11(18(19,20)21)13(22)25-8-10/h7-9H,4-6H2,1-3H3,(H2,22,25)(H,23,27)(H,24,29)
InChIKeyRMFSHDGRSMUHJN-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate

tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate (PubChem CID 66749514) has the molecular formula C18H22F3N7O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate
PubChem CID66749514
Molecular FormulaC18H22F3N7O2S
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Nametert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nn2cc(-c3cnc(N)c(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C18H22F3N7O2S/c1-17(2,3)30-16(29)24-6-4-5-23-14-27-28-9-12(26-15(28)31-14)10-7-11(18(19,20)21)13(22)25-8-10/h7-9H,4-6H2,1-3H3,(H2,22,25)(H,23,27)(H,24,29)
InChIKeyRMFSHDGRSMUHJN-UHFFFAOYSA-N
XLogP3.78
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]-N-ethylpiperidine-1-carboxamide
CID 66749413
tert-butyl N-[2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl]carbamate
CID 59251943
6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 66748751
N-[1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanesulfonamide
CID 66748618
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate
CID 158026060
5-(6-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 66716935
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]-2-ethoxyacetamide
CID 59251744
tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 58777640
tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
CID 115777406
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]-5-(carbamoylamino)pentanamide;ethane
CID 143527821
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]propanamide
CID 59252057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate (CID 66749514) is tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nn2cc(-c3cnc(N)c(C(F)(F)F)c3)nc2s1.
What is the InChIKey of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate?
The InChIKey is RMFSHDGRSMUHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O2S/c1-17(2,3)30-16(29)24-6-4-5-23-14-27-28-9-12(26-15(28)31-14)10-7-11(18(19,20)21)13(22)25-8-10/h7-9H,4-6H2,1-3H3,(H2,22,25)(H,23,27)(H,24,29).
What are the key properties of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate has a molecular weight of 457.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 66749514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).