(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone

C22H28N4O4S — CID 68680952

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone
SMILESO=C(c1ccc2[nH]c(C(=O)N3CCS(=O)(=O)CC3)cc2c1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C22H28N4O4S/c27-21(25-7-1-6-24(8-9-25)18-3-4-18)16-2-5-19-17(14-16)15-20(23-19)22(28)26-10-12-31(29,30)13-11-26/h2,5,14-15,18,23H,1,3-4,6-13H2
InChIKeyILGLVPBSZYBIMB-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.35
Rot. Bonds3

About (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone (PubChem CID 68680952) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone
PubChem CID68680952
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone
SMILESO=C(c1ccc2[nH]c(C(=O)N3CCS(=O)(=O)CC3)cc2c1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C22H28N4O4S/c27-21(25-7-1-6-24(8-9-25)18-3-4-18)16-2-5-19-17(14-16)15-20(23-19)22(28)26-10-12-31(29,30)13-11-26/h2,5,14-15,18,23H,1,3-4,6-13H2
InChIKeyILGLVPBSZYBIMB-UHFFFAOYSA-N
XLogP1.35
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone
CID 49224964
[2-(4-hydroxypiperidine-1-carbonyl)-1H-indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68680973
1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-indol-2-yl]-2-imino-3-methylpentan-1-one
CID 174565322
[2-(3-fluoropiperidine-1-carbonyl)-1H-indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68681971
5-[4-(dimethylamino)piperidine-1-carbonyl]-1H-indole-2-carboxylic acid
CID 68680623
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
5-[4-(dimethylamino)piperidine-1-carbonyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 68683143
[2-(4-methoxypiperidine-1-carbonyl)-1H-indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68683427
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-(5-methyl-1H-indol-2-yl)methanone
CID 98741991
(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)-(5-methyl-1H-indol-2-yl)methanone
CID 50958229
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 50816910

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone (CID 68680952) is (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone is O=C(c1ccc2[nH]c(C(=O)N3CCS(=O)(=O)CC3)cc2c1)N1CCCN(C2CC2)CC1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone?
The InChIKey is ILGLVPBSZYBIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c27-21(25-7-1-6-24(8-9-25)18-3-4-18)16-2-5-19-17(14-16)15-20(23-19)22(28)26-10-12-31(29,30)13-11-26/h2,5,14-15,18,23H,1,3-4,6-13H2.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone has a molecular weight of 444.56 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone is sourced from PubChem (CID 68680952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).