(2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C27H34ClN3O4S — CID 170064583

About (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170064583) has the molecular formula C27H34ClN3O4S and a molecular weight of 532.11 g/mol. Its IUPAC name is (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170064583
• Molecular Formula: C27H34ClN3O4S
• Molecular Weight: 532.11 g/mol
• Exact Mass: 531.20
• IUPAC Name: (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@H](C1CCN(CC3CC3)CC1)CO2
• InChI: InChI=1S/C27H34ClN3O4S/c1-15-10-23(36-3)20(27(33)30-15)12-29-26(32)19-11-21(28)25-24(16(19)2)35-22(14-34-25)18-6-8-31(9-7-18)13-17-4-5-17/h10-11,17-18,22H,4-9,12-14H2,1-3H3,(H,29,32)(H,30,33)/t22-/m0/s1
• InChIKey: AGLOIKSJEUJIQS-QFIPXVFZSA-N
• XLogP: 4.56
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.11
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170064583) is (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@H](C1CCN(CC3CC3)CC1)CO2.

What is the InChIKey of (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is AGLOIKSJEUJIQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34ClN3O4S/c1-15-10-23(36-3)20(27(33)30-15)12-29-26(32)19-11-21(28)25-24(16(19)2)35-22(14-34-25)18-6-8-31(9-7-18)13-17-4-5-17/h10-11,17-18,22H,4-9,12-14H2,1-3H3,(H,29,32)(H,30,33)/t22-/m0/s1.

What are the key properties of (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

(2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 532.11 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170064583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).