N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide

C31H37N5O4S2 — CID 143816598

IUPACN-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide
SMILESCOc1cc(C)cc(C)c1SNC(C)CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C31H37N5O4S2/c1-19-11-21(3)30(29(14-19)40-5)41-35-22(4)16-32-27-12-20(2)13-28-26(27)17-33-36(28)25-8-6-7-23(15-25)31(37)34-24-9-10-42(38,39)18-24/h6-8,11-15,17,22,24,32,35H,9-10,16,18H2,1-5H3,(H,34,37)
InChIKeyDKABVCIQVITJON-UHFFFAOYSA-N
MW607.80 g/mol
LogP4.97
Rot. Bonds10

About N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide

N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide (PubChem CID 143816598) has the molecular formula C31H37N5O4S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide
PubChem CID143816598
Molecular FormulaC31H37N5O4S2
Molecular Weight607.80 g/mol
Exact Mass607.23
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide
SMILESCOc1cc(C)cc(C)c1SNC(C)CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C31H37N5O4S2/c1-19-11-21(3)30(29(14-19)40-5)41-35-22(4)16-32-27-12-20(2)13-28-26(27)17-33-36(28)25-8-6-7-23(15-25)31(37)34-24-9-10-42(38,39)18-24/h6-8,11-15,17,22,24,32,35H,9-10,16,18H2,1-5H3,(H,34,37)
InChIKeyDKABVCIQVITJON-UHFFFAOYSA-N
XLogP4.97
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.80
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 59152118
N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25008482
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]-N-methylbenzamide
CID 53323672
N-(1,1-dioxothiolan-3-yl)-3-(5-nitrosoindazol-1-yl)benzamide
CID 126707742
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide
CID 96558182
3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine
CID 143816577
3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 68580029
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyridine-4-carboxamide
CID 109172781
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide (CID 143816598) is N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide is COc1cc(C)cc(C)c1SNC(C)CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide?
The InChIKey is DKABVCIQVITJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S2/c1-19-11-21(3)30(29(14-19)40-5)41-35-22(4)16-32-27-12-20(2)13-28-26(27)17-33-36(28)25-8-6-7-23(15-25)31(37)34-24-9-10-42(38,39)18-24/h6-8,11-15,17,22,24,32,35H,9-10,16,18H2,1-5H3,(H,34,37).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide?
N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide has a molecular weight of 607.80 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[4-[2-[(2-methoxy-4,6-dimethylphenyl)sulfanylamino]propylamino]-6-methylindazol-1-yl]benzamide is sourced from PubChem (CID 143816598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).