tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C30H37FN4O6S — CID 170554390

IUPACtert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCc1c(F)cccc1SNC(=O)C1=C(OCc2ccncc2OC[C@@H]2CCCCN2C(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C30H37FN4O6S/c1-19-22(31)9-7-10-25(19)42-34-28(37)26-23(12-14-33-27(26)36)39-17-20-11-13-32-16-24(20)40-18-21-8-5-6-15-35(21)29(38)41-30(2,3)4/h7,9-11,13,16,21H,5-6,8,12,14-15,17-18H2,1-4H3,(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyQDBPBMHKVCKBGO-NRFANRHFSA-N
MW600.71 g/mol
LogP4.81
Rot. Bonds9

About tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 170554390) has the molecular formula C30H37FN4O6S and a molecular weight of 600.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID170554390
Molecular FormulaC30H37FN4O6S
Molecular Weight600.71 g/mol
Exact Mass600.24
IUPAC Nametert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCc1c(F)cccc1SNC(=O)C1=C(OCc2ccncc2OC[C@@H]2CCCCN2C(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C30H37FN4O6S/c1-19-22(31)9-7-10-25(19)42-34-28(37)26-23(12-14-33-27(26)36)39-17-20-11-13-32-16-24(20)40-18-21-8-5-6-15-35(21)29(38)41-30(2,3)4/h7,9-11,13,16,21H,5-6,8,12,14-15,17-18H2,1-4H3,(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyQDBPBMHKVCKBGO-NRFANRHFSA-N
XLogP4.81
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 164775095
tert-butyl (2R)-2-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163224297
tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 170554394
tert-butyl 2-[[(3-methyl-4-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634508
tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163224074
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
tert-butyl 2-[[(4-methyl-3-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634517
tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 170554399
tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163280119
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762552

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 170554390) is tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is Cc1c(F)cccc1SNC(=O)C1=C(OCc2ccncc2OC[C@@H]2CCCCN2C(=O)OC(C)(C)C)CCNC1=O.
What is the InChIKey of tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is QDBPBMHKVCKBGO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H37FN4O6S/c1-19-22(31)9-7-10-25(19)42-34-28(37)26-23(12-14-33-27(26)36)39-17-20-11-13-32-16-24(20)40-18-21-8-5-6-15-35(21)29(38)41-30(2,3)4/h7,9-11,13,16,21H,5-6,8,12,14-15,17-18H2,1-4H3,(H,33,36)(H,34,37)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 600.71 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[[5-[(3-fluoro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]oxymethyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170554390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).