N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide

C28H42N6O4S — CID 143791924

About N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide

N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide (PubChem CID 143791924) has the molecular formula C28H42N6O4S and a molecular weight of 558.75 g/mol. Its IUPAC name is N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide.

Molecular Properties

• Compound Name: N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide
• PubChem CID: 143791924
• Molecular Formula: C28H42N6O4S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.30
• IUPAC Name: N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide
• SMILES: C/C=C\C=C/CC1(CNC(=O)CCOC)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C28H42N6O4S/c1-4-5-6-7-12-28(20-29-23(35)10-17-38-3)13-15-34(16-14-28)27-31-22-11-18-39(37)25(22)26(32-27)30-21-8-9-24(36)33(2)19-21/h4-7,21H,8-20H2,1-3H3,(H,29,35)(H,30,31,32)/b5-4-,7-6-/t21-,39?/m0/s1
• InChIKey: GDKCYGQXJKJYGF-ICPVTQHSSA-N
• XLogP: 2.43
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide?

The IUPAC name of N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide (CID 143791924) is N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide.

What is the SMILES notation for N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide?

The canonical SMILES for N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide is C/C=C\C=C/CC1(CNC(=O)CCOC)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.

What is the InChIKey of N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide?

The InChIKey is GDKCYGQXJKJYGF-ICPVTQHSSA-N. The full InChI is InChI=1S/C28H42N6O4S/c1-4-5-6-7-12-28(20-29-23(35)10-17-38-3)13-15-34(16-14-28)27-31-22-11-18-39(37)25(22)26(32-27)30-21-8-9-24(36)33(2)19-21/h4-7,21H,8-20H2,1-3H3,(H,29,35)(H,30,31,32)/b5-4-,7-6-/t21-,39?/m0/s1.

What are the key properties of N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide?

N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide has a molecular weight of 558.75 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide is sourced from PubChem (CID 143791924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).