[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C21H29N5O4S — CID 133144280

About [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 133144280) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
• PubChem CID: 133144280
• Molecular Formula: C21H29N5O4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.19
• IUPAC Name: [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
• SMILES: Cc1cc(C(=O)N2CC[C@@H]3[C@@H](CC2)Oc2ccccc2S(=O)(=O)N3CCN(C)C)n[nH]1
• InChI: InChI=1S/C21H29N5O4S/c1-15-14-16(23-22-15)21(27)25-10-8-17-18(9-11-25)30-19-6-4-5-7-20(19)31(28,29)26(17)13-12-24(2)3/h4-7,14,17-18H,8-13H2,1-3H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: OHYFCWZVQVSOSP-QZTJIDSGSA-N
• XLogP: 1.34
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?

The IUPAC name of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 133144280) is [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

What is the SMILES notation for [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?

The canonical SMILES for [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H]3[C@@H](CC2)Oc2ccccc2S(=O)(=O)N3CCN(C)C)n[nH]1.

What is the InChIKey of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?

The InChIKey is OHYFCWZVQVSOSP-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-15-14-16(23-22-15)21(27)25-10-8-17-18(9-11-25)30-19-6-4-5-7-20(19)31(28,29)26(17)13-12-24(2)3/h4-7,14,17-18H,8-13H2,1-3H3,(H,22,23)/t17-,18-/m1/s1.

What are the key properties of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?

[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 447.56 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 133144280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).