tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane

C25H34FN5O2S2 — CID 143376342

IUPACtert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane
SMILESCC.CSC1=NC(c2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccccc2F)C=CN1
InChIInChI=1S/C23H28FN5O2S2.C2H6/c1-23(2,3)31-22(30)29-13-11-28(12-14-29)21-27-18(15-7-5-6-8-16(15)24)19(33-21)17-9-10-25-20(26-17)32-4;1-2/h5-10,17H,11-14H2,1-4H3,(H,25,26);1-2H3
InChIKeyHRZGQUPWUMNCOE-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.91
Rot. Bonds3

About tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane (PubChem CID 143376342) has the molecular formula C25H34FN5O2S2 and a molecular weight of 519.71 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane
PubChem CID143376342
Molecular FormulaC25H34FN5O2S2
Molecular Weight519.71 g/mol
Exact Mass519.21
IUPAC Nametert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane
SMILESCC.CSC1=NC(c2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccccc2F)C=CN1
InChIInChI=1S/C23H28FN5O2S2.C2H6/c1-23(2,3)31-22(30)29-13-11-28(12-14-29)21-27-18(15-7-5-6-8-16(15)24)19(33-21)17-9-10-25-20(26-17)32-4;1-2/h5-10,17H,11-14H2,1-4H3,(H,25,26);1-2H3
InChIKeyHRZGQUPWUMNCOE-UHFFFAOYSA-N
XLogP5.91
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
CID 50767876
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
4-(2-fluorophenyl)-5-(6-methylsulfanyl-1,2-dihydropyridin-2-yl)-2-piperidin-1-yl-1,3-thiazole
CID 143376549
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
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tert-butyl 4-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate
CID 66664074
tert-butyl 4-(5-phenylsulfanyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 67549444
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
CID 146235243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane (CID 143376342) is tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane is CC.CSC1=NC(c2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccccc2F)C=CN1.
What is the InChIKey of tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane?
The InChIKey is HRZGQUPWUMNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S2.C2H6/c1-23(2,3)31-22(30)29-13-11-28(12-14-29)21-27-18(15-7-5-6-8-16(15)24)19(33-21)17-9-10-25-20(26-17)32-4;1-2/h5-10,17H,11-14H2,1-4H3,(H,25,26);1-2H3.
What are the key properties of tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane has a molecular weight of 519.71 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfanyl-1,4-dihydropyrimidin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 143376342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).