molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide

C27H31N5O3S — CID 176676348

About molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide

molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide (PubChem CID 176676348) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
• PubChem CID: 176676348
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
• SMILES: O=C(CNC(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1)NC12CC3CC4(CC4C1)C32.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H25N5O3S.3H2/c33-21(32-27-10-17-9-26(22(17)27)11-18(26)12-27)13-29-23(34)15-4-6-16(7-5-15)24(35)31-25-30-20(14-36-25)19-3-1-2-8-28-19;;;/h1-8,14,17-18,22H,9-13H2,(H,29,34)(H,32,33)(H,30,31,35);3*1H
• InChIKey: MPJWBAHFPMAWJX-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

The IUPAC name of molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide (CID 176676348) is molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide.

What is the SMILES notation for molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

The canonical SMILES for molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide is O=C(CNC(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1)NC12CC3CC4(CC4C1)C32.[H][H].[H][H].[H][H].

What is the InChIKey of molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

The InChIKey is MPJWBAHFPMAWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S.3H2/c33-21(32-27-10-17-9-26(22(17)27)11-18(26)12-27)13-29-23(34)15-4-6-16(7-5-15)24(35)31-25-30-20(14-36-25)19-3-1-2-8-28-19;;;/h1-8,14,17-18,22H,9-13H2,(H,29,34)(H,32,33)(H,30,31,35);3*1H.

What are the key properties of molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 176676348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).