2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate

C24H27F2N5O5S — CID 130253219

IUPAC2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate
SMILESCCNC(=O)c1c(OC)c(=O)c(-c2nnc(Cc3ccc(F)cc3F)s2)cn1N(C)C(=O)OCC(C)C
InChIInChI=1S/C24H27F2N5O5S/c1-6-27-22(33)19-21(35-5)20(32)16(11-31(19)30(4)24(34)36-12-13(2)3)23-29-28-18(37-23)9-14-7-8-15(25)10-17(14)26/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,27,33)
InChIKeyIBEPAQHXUSVOHP-UHFFFAOYSA-N
MW535.57 g/mol
LogP3.35
Rot. Bonds9

About 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate

2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate (PubChem CID 130253219) has the molecular formula C24H27F2N5O5S and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate
PubChem CID130253219
Molecular FormulaC24H27F2N5O5S
Molecular Weight535.57 g/mol
Exact Mass535.17
IUPAC Name2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate
SMILESCCNC(=O)c1c(OC)c(=O)c(-c2nnc(Cc3ccc(F)cc3F)s2)cn1N(C)C(=O)OCC(C)C
InChIInChI=1S/C24H27F2N5O5S/c1-6-27-22(33)19-21(35-5)20(32)16(11-31(19)30(4)24(34)36-12-13(2)3)23-29-28-18(37-23)9-14-7-8-15(25)10-17(14)26/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,27,33)
InChIKeyIBEPAQHXUSVOHP-UHFFFAOYSA-N
XLogP3.35
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-butoxy-5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopyridine-2-carboxylate
CID 90245211
7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide
CID 69086746
(4R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-N,N,4-trimethyl-1,8-dioxo-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-4-carboxamide
CID 69086853
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate
CID 123702892
tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine
CID 144651357
(4R)-2-[(2R)-butan-2-yl]-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086833
(4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086774
2-tert-butyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 76901640
5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde
CID 139374744
9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione
CID 69087589
5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one
CID 144651359

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate (CID 130253219) is 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate is CCNC(=O)c1c(OC)c(=O)c(-c2nnc(Cc3ccc(F)cc3F)s2)cn1N(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate?
The InChIKey is IBEPAQHXUSVOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O5S/c1-6-27-22(33)19-21(35-5)20(32)16(11-31(19)30(4)24(34)36-12-13(2)3)23-29-28-18(37-23)9-14-7-8-15(25)10-17(14)26/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,27,33).
What are the key properties of 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate?
2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate has a molecular weight of 535.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoyl)-3-methoxy-4-oxo-1-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 130253219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).