2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid

C29H33ClN6O6S2 — CID 139897720

IUPAC2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)N3CCN(CC(=O)O)CC3)sc2C1
InChIInChI=1S/C29H33ClN6O6S2/c1-32-7-6-23-25(17-32)43-27(31-23)29(40)36-13-12-35(16-24(36)28(39)34-10-8-33(9-11-34)18-26(37)38)44(41,42)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,37,38)
InChIKeyQAMSDOKCUKSHRP-UHFFFAOYSA-N
MW661.21 g/mol
LogP1.68
Rot. Bonds6

About 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid

2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 139897720) has the molecular formula C29H33ClN6O6S2 and a molecular weight of 661.21 g/mol. Its IUPAC name is 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID139897720
Molecular FormulaC29H33ClN6O6S2
Molecular Weight661.21 g/mol
Exact Mass660.16
IUPAC Name2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)N3CCN(CC(=O)O)CC3)sc2C1
InChIInChI=1S/C29H33ClN6O6S2/c1-32-7-6-23-25(17-32)43-27(31-23)29(40)36-13-12-35(16-24(36)28(39)34-10-8-33(9-11-34)18-26(37)38)44(41,42)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,37,38)
InChIKeyQAMSDOKCUKSHRP-UHFFFAOYSA-N
XLogP1.68
TPSA134.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
CID 22709879
4-(6-chloronaphthalen-2-yl)sulfonyl-N-methyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 10256934
5-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 139897076
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 139897988
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 139897224
[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 139897812
[4-[(6-chloro-1-benzofuran-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 139897505
N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
CID 139897879
1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]pyrrolidine-2,5-dione
CID 139898071
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 22711230
6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide
CID 139897624
N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide
CID 139897571

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid (CID 139897720) is 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid is CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)N3CCN(CC(=O)O)CC3)sc2C1.
What is the InChIKey of 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is QAMSDOKCUKSHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O6S2/c1-32-7-6-23-25(17-32)43-27(31-23)29(40)36-13-12-35(16-24(36)28(39)34-10-8-33(9-11-34)18-26(37)38)44(41,42)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,37,38).
What are the key properties of 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 661.21 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 139897720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).