5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H28ClN5O3S — CID 175138340

IUPAC5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C27H28ClN5O3S/c1-3-19(34)33-10-4-5-15(12-33)32-26(36)24-21-20-16(8-9-18(29)23(20)37-24)27(31,25(35)22(21)30)14-7-6-13(2)17(28)11-14/h3,6-9,11,15,22H,1,4-5,10,12,29-31H2,2H3,(H,32,36)
InChIKeyGJHRELHWTAHJNF-UHFFFAOYSA-N
MW538.07 g/mol
LogP3.14
Rot. Bonds4

About 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175138340) has the molecular formula C27H28ClN5O3S and a molecular weight of 538.07 g/mol. Its IUPAC name is 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175138340
Molecular FormulaC27H28ClN5O3S
Molecular Weight538.07 g/mol
Exact Mass537.16
IUPAC Name5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C27H28ClN5O3S/c1-3-19(34)33-10-4-5-15(12-33)32-26(36)24-21-20-16(8-9-18(29)23(20)37-24)27(31,25(35)22(21)30)14-7-6-13(2)17(28)11-14/h3,6-9,11,15,22H,1,4-5,10,12,29-31H2,2H3,(H,32,36)
InChIKeyGJHRELHWTAHJNF-UHFFFAOYSA-N
XLogP3.14
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175138340) is 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(C)c(Cl)c2)C1.
What is the InChIKey of 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is GJHRELHWTAHJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3S/c1-3-19(34)33-10-4-5-15(12-33)32-26(36)24-21-20-16(8-9-18(29)23(20)37-24)27(31,25(35)22(21)30)14-7-6-13(2)17(28)11-14/h3,6-9,11,15,22H,1,4-5,10,12,29-31H2,2H3,(H,32,36).
What are the key properties of 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175138340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).