methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H30N6O3S — CID 175139339

IUPACmethane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC.O=C(NC1CCCN(CC2CO2)C1)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C28H26N6O3S.CH4/c35-26(31-18-7-4-12-33(14-18)15-20-16-37-20)25-24-23-22(9-11-30-27(23)38-25)34(28(36)32-24)19-8-10-29-21(13-19)17-5-2-1-3-6-17;/h1-3,5-6,8-11,13,18,20H,4,7,12,14-16H2,(H,31,35)(H,32,36);1H4
InChIKeyJUCHBIRGOSFXIL-UHFFFAOYSA-N
MW542.67 g/mol
LogP5.27
Rot. Bonds6

About methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175139339) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Namemethane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175139339
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Namemethane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC.O=C(NC1CCCN(CC2CO2)C1)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C28H26N6O3S.CH4/c35-26(31-18-7-4-12-33(14-18)15-20-16-37-20)25-24-23-22(9-11-30-27(23)38-25)34(28(36)32-24)19-8-10-29-21(13-19)17-5-2-1-3-6-17;/h1-3,5-6,8-11,13,18,20H,4,7,12,14-16H2,(H,31,35)(H,32,36);1H4
InChIKeyJUCHBIRGOSFXIL-UHFFFAOYSA-N
XLogP5.27
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175139339) is methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C.O=C(NC1CCCN(CC2CO2)C1)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1.
What is the InChIKey of methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is JUCHBIRGOSFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S.CH4/c35-26(31-18-7-4-12-33(14-18)15-20-16-37-20)25-24-23-22(9-11-30-27(23)38-25)34(28(36)32-24)19-8-10-29-21(13-19)17-5-2-1-3-6-17;/h1-3,5-6,8-11,13,18,20H,4,7,12,14-16H2,(H,31,35)(H,32,36);1H4.
What are the key properties of methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175139339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).