tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

C31H40N6O5 — CID 156560930

IUPACtert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccncc2NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C31H40N6O5/c1-19-16-20(11-12-21(19)17-33-27(39)25-35-28(42-36-25)30(2,3)4)22-13-14-32-18-23(22)34-26(38)24-10-8-9-15-37(24)29(40)41-31(5,6)7/h11-14,16,18,24H,8-10,15,17H2,1-7H3,(H,33,39)(H,34,38)/t24-/m1/s1
InChIKeySFMYLXJLEFABOC-XMMPIXPASA-N
MW576.70 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 156560930) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID156560930
Molecular FormulaC31H40N6O5
Molecular Weight576.70 g/mol
Exact Mass576.31
IUPAC Nametert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccncc2NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C31H40N6O5/c1-19-16-20(11-12-21(19)17-33-27(39)25-35-28(42-36-25)30(2,3)4)22-13-14-32-18-23(22)34-26(38)24-10-8-9-15-37(24)29(40)41-31(5,6)7/h11-14,16,18,24H,8-10,15,17H2,1-7H3,(H,33,39)(H,34,38)/t24-/m1/s1
InChIKeySFMYLXJLEFABOC-XMMPIXPASA-N
XLogP5.40
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 156538621
5-tert-butyl-N-[[2-methyl-4-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725200
5-tert-butyl-N-[[2-methyl-4-(3-piperidin-4-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
CID 162725376
5-tert-butyl-N-[[4-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-pyridinyl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162724965
tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 162725315
tert-butyl (2S)-2-[(4-methoxy-3-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 75467196
tert-butyl (2R)-2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 94799566
N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
CID 156561227
2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid
CID 175499794
tert-butyl 2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632769
5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
CID 162725276
tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
CID 162725298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 156560930) is tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is Cc1cc(-c2ccncc2NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is SFMYLXJLEFABOC-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40N6O5/c1-19-16-20(11-12-21(19)17-33-27(39)25-35-28(42-36-25)30(2,3)4)22-13-14-32-18-23(22)34-26(38)24-10-8-9-15-37(24)29(40)41-31(5,6)7/h11-14,16,18,24H,8-10,15,17H2,1-7H3,(H,33,39)(H,34,38)/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 156560930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).