1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride

C24H29Cl3N6O3S2 — CID 77461025

IUPAC1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1.Cl.Cl
InChIInChI=1S/C24H27ClN6O3S2.2ClH/c1-14-3-2-6-31(14)12-19-21(18-9-16(25)13-35-18)28-24(36-19)29-22(32)17-10-27-20(11-26-17)30-7-4-15(5-8-30)23(33)34;;/h9-11,13-15H,2-8,12H2,1H3,(H,33,34)(H,28,29,32);2*1H/t14-;;/m1../s1
InChIKeyLUBALLHUPFUHCX-FMOMHUKBSA-N
MW620.03 g/mol
LogP5.70
Rot. Bonds7

About 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 77461025) has the molecular formula C24H29Cl3N6O3S2 and a molecular weight of 620.03 g/mol. Its IUPAC name is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
PubChem CID77461025
Molecular FormulaC24H29Cl3N6O3S2
Molecular Weight620.03 g/mol
Exact Mass618.08
IUPAC Name1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1.Cl.Cl
InChIInChI=1S/C24H27ClN6O3S2.2ClH/c1-14-3-2-6-31(14)12-19-21(18-9-16(25)13-35-18)28-24(36-19)29-22(32)17-10-27-20(11-26-17)30-7-4-15(5-8-30)23(33)34;;/h9-11,13-15H,2-8,12H2,1H3,(H,33,34)(H,28,29,32);2*1H/t14-;;/m1../s1
InChIKeyLUBALLHUPFUHCX-FMOMHUKBSA-N
XLogP5.70
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.03
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride (CID 77461025) is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1.Cl.Cl.
What is the InChIKey of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is LUBALLHUPFUHCX-FMOMHUKBSA-N. The full InChI is InChI=1S/C24H27ClN6O3S2.2ClH/c1-14-3-2-6-31(14)12-19-21(18-9-16(25)13-35-18)28-24(36-19)29-22(32)17-10-27-20(11-26-17)30-7-4-15(5-8-30)23(33)34;;/h9-11,13-15H,2-8,12H2,1H3,(H,33,34)(H,28,29,32);2*1H/t14-;;/m1../s1.
What are the key properties of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 620.03 g/mol, XLogP of 5.70, 7 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-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 77461025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).