5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide

C18H23N7O3S — CID 76902927

IUPAC5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)nc1NC1CCC1
InChIInChI=1S/C18H23N7O3S/c19-16(26)15-17(20-12-2-1-3-12)22-18(24-23-15)21-13-4-6-14(7-5-13)25-8-10-29(27,28)11-9-25/h4-7,12H,1-3,8-11H2,(H2,19,26)(H2,20,21,22,24)
InChIKeyWLJYBKZJAWBBOQ-UHFFFAOYSA-N
MW417.50 g/mol
LogP0.91
Rot. Bonds6

About 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide

5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 76902927) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID76902927
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Name5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)nc1NC1CCC1
InChIInChI=1S/C18H23N7O3S/c19-16(26)15-17(20-12-2-1-3-12)22-18(24-23-15)21-13-4-6-14(7-5-13)25-8-10-29(27,28)11-9-25/h4-7,12H,1-3,8-11H2,(H2,19,26)(H2,20,21,22,24)
InChIKeyWLJYBKZJAWBBOQ-UHFFFAOYSA-N
XLogP0.91
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(cyclobutylamino)-3-(4-pyrrolidin-1-ylanilino)-1,2,4-triazine-6-carboxamide
CID 76902551
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide
CID 118115403
1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 70658011
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44596071
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
CID 168769346

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide (CID 76902927) is 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)nc1NC1CCC1.
What is the InChIKey of 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is WLJYBKZJAWBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c19-16(26)15-17(20-12-2-1-3-12)22-18(24-23-15)21-13-4-6-14(7-5-13)25-8-10-29(27,28)11-9-25/h4-7,12H,1-3,8-11H2,(H2,19,26)(H2,20,21,22,24).
What are the key properties of 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide?
5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 417.50 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylamino)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 76902927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).