6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane

C25H28N6O3S — CID 157099542

IUPAC6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane
SMILESC=CC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccccn1.CCC
InChIInChI=1S/C22H20N6O3S.C3H8/c1-2-16(29)25-12-6-5-7-13(12)26-20(30)19-18-17-14(9-11-24-21(17)32-19)28(22(31)27-18)15-8-3-4-10-23-15;1-3-2/h2-4,8-13H,1,5-7H2,(H,25,29)(H,26,30)(H,27,31);3H2,1-2H3
InChIKeyAFPJQQOPOKIKAF-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.74
Rot. Bonds5

About 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane

6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane (PubChem CID 157099542) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane.

Molecular Properties

Compound Name6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane
PubChem CID157099542
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane
SMILESC=CC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccccn1.CCC
InChIInChI=1S/C22H20N6O3S.C3H8/c1-2-16(29)25-12-6-5-7-13(12)26-20(30)19-18-17-14(9-11-24-21(17)32-19)28(22(31)27-18)15-8-3-4-10-23-15;1-3-2/h2-4,8-13H,1,5-7H2,(H,25,29)(H,26,30)(H,27,31);3H2,1-2H3
InChIKeyAFPJQQOPOKIKAF-UHFFFAOYSA-N
XLogP4.74
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane with MolForge

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Related Compounds

6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234092
7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233750
6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234072
6-oxo-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233691
7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234204
7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233966
6-oxo-7-(5-phenoxy-2-pyridinyl)-N-[(1R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233649
6-oxo-7-(5-phenoxy-2-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233697
6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369276
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234197
N-[(1R,2R)-2-(methylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475470
N-[(1R,2R)-2-hydroxycyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233743

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane?
The IUPAC name of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane (CID 157099542) is 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane.
What is the SMILES notation for 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane?
The canonical SMILES for 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane is C=CC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccccn1.CCC.
What is the InChIKey of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane?
The InChIKey is AFPJQQOPOKIKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S.C3H8/c1-2-16(29)25-12-6-5-7-13(12)26-20(30)19-18-17-14(9-11-24-21(17)32-19)28(22(31)27-18)15-8-3-4-10-23-15;1-3-2/h2-4,8-13H,1,5-7H2,(H,25,29)(H,26,30)(H,27,31);3H2,1-2H3.
What are the key properties of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane?
6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane has a molecular weight of 492.61 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane is sourced from PubChem (CID 157099542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).