(4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

C22H29N6O2S2+ — CID 162781834

IUPAC(4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESCC(C)(C)c1cnc(CSc2cnc(N[C@H]3CCCN(C(=O)[n+]4ccc(N)cc4)C3)s2)o1
InChIInChI=1S/C22H28N6O2S2/c1-22(2,3)17-11-24-18(30-17)14-31-19-12-25-20(32-19)26-16-5-4-8-28(13-16)21(29)27-9-6-15(23)7-10-27/h6-7,9-12,16,23H,4-5,8,13-14H2,1-3H3,(H,25,26)/p+1/t16-/m0/s1
InChIKeySDAQLAPPVVPHTM-INIZCTEOSA-O
MW473.65 g/mol
LogP4.14
Rot. Bonds5

About (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

(4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 162781834) has the molecular formula C22H29N6O2S2+ and a molecular weight of 473.65 g/mol. Its IUPAC name is (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
PubChem CID162781834
Molecular FormulaC22H29N6O2S2+
Molecular Weight473.65 g/mol
Exact Mass473.18
IUPAC Name(4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESCC(C)(C)c1cnc(CSc2cnc(N[C@H]3CCCN(C(=O)[n+]4ccc(N)cc4)C3)s2)o1
InChIInChI=1S/C22H28N6O2S2/c1-22(2,3)17-11-24-18(30-17)14-31-19-12-25-20(32-19)26-16-5-4-8-28(13-16)21(29)27-9-6-15(23)7-10-27/h6-7,9-12,16,23H,4-5,8,13-14H2,1-3H3,(H,25,26)/p+1/t16-/m0/s1
InChIKeySDAQLAPPVVPHTM-INIZCTEOSA-O
XLogP4.14
TPSA101.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 126673414
(4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone
CID 166779287
[4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358174
N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 137358278
N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358229
2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 166779277
4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 137358542
3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 137358142
(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358549
[2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid
CID 137358540
(4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358298
(4-aminophenyl) (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;methane;(4-nitrophenyl) (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate;(4-nitrophenyl) carbonochloridate;[4-(propanoylamino)phenyl] (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate;prop-2-enoyl chloride
CID 163547959

Frequently Asked Questions

What is the IUPAC name of (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (CID 162781834) is (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CCCN(C(=O)[n+]4ccc(N)cc4)C3)s2)o1.
What is the InChIKey of (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is SDAQLAPPVVPHTM-INIZCTEOSA-O. The full InChI is InChI=1S/C22H28N6O2S2/c1-22(2,3)17-11-24-18(30-17)14-31-19-12-25-20(32-19)26-16-5-4-8-28(13-16)21(29)27-9-6-15(23)7-10-27/h6-7,9-12,16,23H,4-5,8,13-14H2,1-3H3,(H,25,26)/p+1/t16-/m0/s1.
What are the key properties of (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
(4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 473.65 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 162781834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).