1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid

C26H28ClF3N6O3S2 — CID 118630519

IUPAC1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCN1c1cnc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(CN3CCCC(C(F)(F)F)C3)s2)cn1
InChIInChI=1S/C26H28ClF3N6O3S2/c1-2-5-25(23(38)39)6-8-36(25)20-11-31-17(10-32-20)22(37)34-24-33-21(18-9-16(27)14-40-18)19(41-24)13-35-7-3-4-15(12-35)26(28,29)30/h9-11,14-15H,2-8,12-13H2,1H3,(H,38,39)(H,33,34,37)
InChIKeyYPUCBFWNESZZLQ-UHFFFAOYSA-N
MW629.13 g/mol
LogP6.18
Rot. Bonds9

About 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid (PubChem CID 118630519) has the molecular formula C26H28ClF3N6O3S2 and a molecular weight of 629.13 g/mol. Its IUPAC name is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid
PubChem CID118630519
Molecular FormulaC26H28ClF3N6O3S2
Molecular Weight629.13 g/mol
Exact Mass628.13
IUPAC Name1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCN1c1cnc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(CN3CCCC(C(F)(F)F)C3)s2)cn1
InChIInChI=1S/C26H28ClF3N6O3S2/c1-2-5-25(23(38)39)6-8-36(25)20-11-31-17(10-32-20)22(37)34-24-33-21(18-9-16(27)14-40-18)19(41-24)13-35-7-3-4-15(12-35)26(28,29)30/h9-11,14-15H,2-8,12-13H2,1H3,(H,38,39)(H,33,34,37)
InChIKeyYPUCBFWNESZZLQ-UHFFFAOYSA-N
XLogP6.18
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid?
The IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid (CID 118630519) is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid is CCCC1(C(=O)O)CCN1c1cnc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(CN3CCCC(C(F)(F)F)C3)s2)cn1.
What is the InChIKey of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid?
The InChIKey is YPUCBFWNESZZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O3S2/c1-2-5-25(23(38)39)6-8-36(25)20-11-31-17(10-32-20)22(37)34-24-33-21(18-9-16(27)14-40-18)19(41-24)13-35-7-3-4-15(12-35)26(28,29)30/h9-11,14-15H,2-8,12-13H2,1H3,(H,38,39)(H,33,34,37).
What are the key properties of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid?
1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid has a molecular weight of 629.13 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid is sourced from PubChem (CID 118630519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).