2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide

C24H24ClIN6O6S2 — CID 173223482

IUPAC2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide
SMILESCc1cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3CC(=O)NCC(=O)O)sc2cn1.I
InChIInChI=1S/C24H23ClN6O6S2.HI/c1-13-6-18-19(10-26-13)38-23(29-18)24(35)31-5-4-30(12-16(31)9-20(32)27-11-22(33)34)39(36,37)21-8-14-7-15(25)2-3-17(14)28-21;/h2-3,6-8,10,16,28H,4-5,9,11-12H2,1H3,(H,27,32)(H,33,34);1H
InChIKeyNLJTVYWLJKWWNW-UHFFFAOYSA-N
MW718.98 g/mol
LogP2.86
Rot. Bonds7

About 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide

2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide (PubChem CID 173223482) has the molecular formula C24H24ClIN6O6S2 and a molecular weight of 718.98 g/mol. Its IUPAC name is 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide.

Molecular Properties

Compound Name2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide
PubChem CID173223482
Molecular FormulaC24H24ClIN6O6S2
Molecular Weight718.98 g/mol
Exact Mass717.99
IUPAC Name2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide
SMILESCc1cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3CC(=O)NCC(=O)O)sc2cn1.I
InChIInChI=1S/C24H23ClN6O6S2.HI/c1-13-6-18-19(10-26-13)38-23(29-18)24(35)31-5-4-30(12-16(31)9-20(32)27-11-22(33)34)39(36,37)21-8-14-7-15(25)2-3-17(14)28-21;/h2-3,6-8,10,16,28H,4-5,9,11-12H2,1H3,(H,27,32)(H,33,34);1H
InChIKeyNLJTVYWLJKWWNW-UHFFFAOYSA-N
XLogP2.86
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.98
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide?
The IUPAC name of 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide (CID 173223482) is 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide.
What is the SMILES notation for 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide?
The canonical SMILES for 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide is Cc1cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3CC(=O)NCC(=O)O)sc2cn1.I.
What is the InChIKey of 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide?
The InChIKey is NLJTVYWLJKWWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O6S2.HI/c1-13-6-18-19(10-26-13)38-23(29-18)24(35)31-5-4-30(12-16(31)9-20(32)27-11-22(33)34)39(36,37)21-8-14-7-15(25)2-3-17(14)28-21;/h2-3,6-8,10,16,28H,4-5,9,11-12H2,1H3,(H,27,32)(H,33,34);1H.
What are the key properties of 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide?
2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide has a molecular weight of 718.98 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide is sourced from PubChem (CID 173223482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).