(8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide

C31H32N4O3S — CID 166521680

About (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide

(8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide (PubChem CID 166521680) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide
• PubChem CID: 166521680
• Molecular Formula: C31H32N4O3S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.22
• IUPAC Name: (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide
• SMILES: Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc5c(c4)[C@](C)(CO)CCC5)n3)c2)cc(C)n1
• InChI: InChI=1S/C31H32N4O3S/c1-19-12-25(13-20(2)33-19)22-6-4-7-23(14-22)27-17-39-30(34-27)35-28(37)16-32-29(38)24-10-9-21-8-5-11-31(3,18-36)26(21)15-24/h4,6-7,9-10,12-15,17,36H,5,8,11,16,18H2,1-3H3,(H,32,38)(H,34,35,37)/t31-/m0/s1
• InChIKey: PIBUEZKINWMETL-HKBQPEDESA-N
• XLogP: 5.44
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide?

The IUPAC name of (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide (CID 166521680) is (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide.

What is the SMILES notation for (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide?

The canonical SMILES for (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide is Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc5c(c4)[C@](C)(CO)CCC5)n3)c2)cc(C)n1.

What is the InChIKey of (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide?

The InChIKey is PIBUEZKINWMETL-HKBQPEDESA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-19-12-25(13-20(2)33-19)22-6-4-7-23(14-22)27-17-39-30(34-27)35-28(37)16-32-29(38)24-10-9-21-8-5-11-31(3,18-36)26(21)15-24/h4,6-7,9-10,12-15,17,36H,5,8,11,16,18H2,1-3H3,(H,32,38)(H,34,35,37)/t31-/m0/s1.

What are the key properties of (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide?

(8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide is sourced from PubChem (CID 166521680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).