[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone

C18H19ClN6O4S — CID 139897694

IUPAC[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
SMILESO=C(c1nc2c(o1)CNNC2)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C18H19ClN6O4S/c19-12-1-2-13-11(7-12)8-16(22-13)30(27,28)25-5-3-24(4-6-25)18(26)17-23-14-9-20-21-10-15(14)29-17/h1-2,7-8,20-22H,3-6,9-10H2
InChIKeySDYOHKZAJGMOMK-UHFFFAOYSA-N
MW450.91 g/mol
LogP1.06
Rot. Bonds3

About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone (PubChem CID 139897694) has the molecular formula C18H19ClN6O4S and a molecular weight of 450.91 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
PubChem CID139897694
Molecular FormulaC18H19ClN6O4S
Molecular Weight450.91 g/mol
Exact Mass450.09
IUPAC Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
SMILESO=C(c1nc2c(o1)CNNC2)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C18H19ClN6O4S/c19-12-1-2-13-11(7-12)8-16(22-13)30(27,28)25-5-3-24(4-6-25)18(26)17-23-14-9-20-21-10-15(14)29-17/h1-2,7-8,20-22H,3-6,9-10H2
InChIKeySDYOHKZAJGMOMK-UHFFFAOYSA-N
XLogP1.06
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone with MolForge

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Related Compounds

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
CID 139897470
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 22710734
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 22710399
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
CID 139898155
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methylsulfonyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 22709680
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897092
2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
CID 139897191
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
CID 22710388
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methanone
CID 22709889
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone
CID 22711289
tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
CID 22710672

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone (CID 139897694) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone is O=C(c1nc2c(o1)CNNC2)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.
What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The InChIKey is SDYOHKZAJGMOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4S/c19-12-1-2-13-11(7-12)8-16(22-13)30(27,28)25-5-3-24(4-6-25)18(26)17-23-14-9-20-21-10-15(14)29-17/h1-2,7-8,20-22H,3-6,9-10H2.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone has a molecular weight of 450.91 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone is sourced from PubChem (CID 139897694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).