tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate

C27H38FN3O4S — CID 160505789

IUPACtert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate
SMILESCCN(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C27H38FN3O4S/c1-8-31(22-9-10-30(14-21(22)28)26(34)35-27(5,6)7)25-18(4)20(15-36-25)24(33)29-13-19-17(3)11-16(2)12-23(19)32/h11,15,21-22H,8-10,12-14H2,1-7H3,(H,29,33)
InChIKeySPMKCVAVTSTPKZ-UHFFFAOYSA-N
MW519.68 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate (PubChem CID 160505789) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate
PubChem CID160505789
Molecular FormulaC27H38FN3O4S
Molecular Weight519.68 g/mol
Exact Mass519.26
IUPAC Nametert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate
SMILESCCN(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C27H38FN3O4S/c1-8-31(22-9-10-30(14-21(22)28)26(34)35-27(5,6)7)25-18(4)20(15-36-25)24(33)29-13-19-17(3)11-16(2)12-23(19)32/h11,15,21-22H,8-10,12-14H2,1-7H3,(H,29,33)
InChIKeySPMKCVAVTSTPKZ-UHFFFAOYSA-N
XLogP5.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]thiophene-3-carboxamide
CID 86763597
tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate
CID 131953992
5-(((trans)-4-(dimethylamino)cyclohexyl)(ethyl)amino)-4-methyl-N-((4-methyl-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl)methyl)thiophene-3-carboxamide
CID 86763363
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 86764255
4-[[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylic acid
CID 117679729
tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate
CID 117679888
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 157316428
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(((cis)-4-(dimethylamino)cyclohexyl)(ethyl)amino)-4-methylthiophene-3-carboxamide
CID 86298749
5-(((trans)-4-(dimethylamino)cyclohexyl)(ethyl)amino)-4-methyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)thiophene-3-carboxamide
CID 86763362
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl((trans)-4-(ethyl(methyl)amino)cyclohexyl)amino)-4-methylthiophene-3-carboxamide
CID 86764150
Ethyl (4-(((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)carbamoyl)-3-methylthiophen-2-yl)(ethyl)carbamate
CID 86764151
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 86764152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate (CID 160505789) is tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate is CCN(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is SPMKCVAVTSTPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-8-31(22-9-10-30(14-21(22)28)26(34)35-27(5,6)7)25-18(4)20(15-36-25)24(33)29-13-19-17(3)11-16(2)12-23(19)32/h11,15,21-22H,8-10,12-14H2,1-7H3,(H,29,33).
What are the key properties of tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 519.68 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 160505789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).