2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone

C26H31ClN6O7S2 — CID 22710566

IUPAC2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1CN(S(=O)(=O)c2[nH]c3ccc(Cl)cc3c2O)CCN1C(=O)c1nc2c(s1)CNC(CO)C2)N1CCOCC1
InChIInChI=1S/C26H31ClN6O7S2/c27-15-1-2-19-18(9-15)23(36)25(30-19)42(38,39)32-3-4-33(17(13-32)11-22(35)31-5-7-40-8-6-31)26(37)24-29-20-10-16(14-34)28-12-21(20)41-24/h1-2,9,16-17,28,30,34,36H,3-8,10-14H2
InChIKeyMGACJOQDYJUNCQ-UHFFFAOYSA-N
MW639.16 g/mol
LogP0.75
Rot. Bonds6

About 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone

2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 22710566) has the molecular formula C26H31ClN6O7S2 and a molecular weight of 639.16 g/mol. Its IUPAC name is 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone
PubChem CID22710566
Molecular FormulaC26H31ClN6O7S2
Molecular Weight639.16 g/mol
Exact Mass638.14
IUPAC Name2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1CN(S(=O)(=O)c2[nH]c3ccc(Cl)cc3c2O)CCN1C(=O)c1nc2c(s1)CNC(CO)C2)N1CCOCC1
InChIInChI=1S/C26H31ClN6O7S2/c27-15-1-2-19-18(9-15)23(36)25(30-19)42(38,39)32-3-4-33(17(13-32)11-22(35)31-5-7-40-8-6-31)26(37)24-29-20-10-16(14-34)28-12-21(20)41-24/h1-2,9,16-17,28,30,34,36H,3-8,10-14H2
InChIKeyMGACJOQDYJUNCQ-UHFFFAOYSA-N
XLogP0.75
TPSA168.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.16
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 22710722
2-[5-chloro-2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetamide
CID 139898140
3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylpropan-1-one
CID 22710102
2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile
CID 22711181
3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
CID 22710533
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide;hydrochloride
CID 22711195
2-[4-(6-chloro-1-methoxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
CID 139897437
2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 22710101
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
CID 22710138
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 22709941
2-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 22710269
1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
CID 22711097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone (CID 22710566) is 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone is O=C(CC1CN(S(=O)(=O)c2[nH]c3ccc(Cl)cc3c2O)CCN1C(=O)c1nc2c(s1)CNC(CO)C2)N1CCOCC1.
What is the InChIKey of 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is MGACJOQDYJUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O7S2/c27-15-1-2-19-18(9-15)23(36)25(30-19)42(38,39)32-3-4-33(17(13-32)11-22(35)31-5-7-40-8-6-31)26(37)24-29-20-10-16(14-34)28-12-21(20)41-24/h1-2,9,16-17,28,30,34,36H,3-8,10-14H2.
What are the key properties of 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone?
2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 639.16 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-[6-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]piperazin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 22710566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).