tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate

C15H22FN3O3S — CID 161065058

IUPACtert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc(F)c(C(N)=O)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22FN3O3S/c1-9-8-18(11-7-10(16)12(23-11)13(17)20)5-6-19(9)14(21)22-15(2,3)4/h7,9H,5-6,8H2,1-4H3,(H2,17,20)
InChIKeyUDXKIKSFQAVVHX-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 161065058) has the molecular formula C15H22FN3O3S and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
PubChem CID161065058
Molecular FormulaC15H22FN3O3S
Molecular Weight343.42 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc(F)c(C(N)=O)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22FN3O3S/c1-9-8-18(11-7-10(16)12(23-11)13(17)20)5-6-19(9)14(21)22-15(2,3)4/h7,9H,5-6,8H2,1-4H3,(H2,17,20)
InChIKeyUDXKIKSFQAVVHX-UHFFFAOYSA-N
XLogP2.43
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 130211145
tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 162433031
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate (CID 161065058) is tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate is CC1CN(c2cc(F)c(C(N)=O)s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is UDXKIKSFQAVVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3S/c1-9-8-18(11-7-10(16)12(23-11)13(17)20)5-6-19(9)14(21)22-15(2,3)4/h7,9H,5-6,8H2,1-4H3,(H2,17,20).
What are the key properties of tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 161065058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).