ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C28H36FN5O3S2 — CID 144971777

IUPACethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC.Cc1csc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(F)c3)sc2CN2CCCC2C)c1
InChIInChI=1S/C26H30FN5O3S2.C2H6/c1-15-10-20(36-14-15)22-21(13-32-7-3-4-16(32)2)37-26(29-22)30-24(33)18-11-19(27)23(28-12-18)31-8-5-17(6-9-31)25(34)35;1-2/h10-12,14,16-17H,3-9,13H2,1-2H3,(H,34,35)(H,29,30,33);1-2H3
InChIKeyUALXCMZYBQMYCO-UHFFFAOYSA-N
MW573.76 g/mol
LogP6.28
Rot. Bonds7

About ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 144971777) has the molecular formula C28H36FN5O3S2 and a molecular weight of 573.76 g/mol. Its IUPAC name is ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID144971777
Molecular FormulaC28H36FN5O3S2
Molecular Weight573.76 g/mol
Exact Mass573.22
IUPAC Nameethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC.Cc1csc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(F)c3)sc2CN2CCCC2C)c1
InChIInChI=1S/C26H30FN5O3S2.C2H6/c1-15-10-20(36-14-15)22-21(13-32-7-3-4-16(32)2)37-26(29-22)30-24(33)18-11-19(27)23(28-12-18)31-8-5-17(6-9-31)25(34)35;1-2/h10-12,14,16-17H,3-9,13H2,1-2H3,(H,34,35)(H,29,30,33);1-2H3
InChIKeyUALXCMZYBQMYCO-UHFFFAOYSA-N
XLogP6.28
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 144971777) is ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC.Cc1csc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(F)c3)sc2CN2CCCC2C)c1.
What is the InChIKey of ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is UALXCMZYBQMYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S2.C2H6/c1-15-10-20(36-14-15)22-21(13-32-7-3-4-16(32)2)37-26(29-22)30-24(33)18-11-19(27)23(28-12-18)31-8-5-17(6-9-31)25(34)35;1-2/h10-12,14,16-17H,3-9,13H2,1-2H3,(H,34,35)(H,29,30,33);1-2H3.
What are the key properties of ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 573.76 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-fluoro-5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).