N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C27H33ClN4O4S — CID 98192576

About N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 98192576) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• PubChem CID: 98192576
• Molecular Formula: C27H33ClN4O4S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• SMILES: C[C@H]1CCCCN1C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
• InChI: InChI=1S/C27H33ClN4O4S/c1-19-9-6-8-14-30(19)24(34)18-32-22-13-16-37-25(22)26(35)31(27(32)36)15-7-2-3-12-23(33)29-17-20-10-4-5-11-21(20)28/h4-5,10-11,13,16,19H,2-3,6-9,12,14-15,17-18H2,1H3,(H,29,33)/t19-/m0/s1
• InChIKey: PMHHBYPHFDDTPD-IBGZPJMESA-N
• XLogP: 4.16
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 98192576) is N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is C[C@H]1CCCCN1C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The InChIKey is PMHHBYPHFDDTPD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-19-9-6-8-14-30(19)24(34)18-32-22-13-16-37-25(22)26(35)31(27(32)36)15-7-2-3-12-23(33)29-17-20-10-4-5-11-21(20)28/h4-5,10-11,13,16,19H,2-3,6-9,12,14-15,17-18H2,1H3,(H,29,33)/t19-/m0/s1.

What are the key properties of N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 545.11 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 98192576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).