1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C25H27N5O3S2 — CID 134517651

About 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 134517651) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 134517651
• Molecular Formula: C25H27N5O3S2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.16
• IUPAC Name: 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)[C@@H](C)C1
• InChI: InChI=1S/C25H27N5O3S2/c1-5-22(31)29-10-11-30(17(3)15-29)24(32)18-13-20(16(2)12-19(18)33-4)34-23-14-27-25(35-23)28-21-8-6-7-9-26-21/h5-9,12-14,17H,1,10-11,15H2,2-4H3,(H,26,27,28)/t17-/m0/s1
• InChIKey: PNAWNRIAHPBCRM-KRWDZBQOSA-N
• XLogP: 4.61
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 134517651) is 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is PNAWNRIAHPBCRM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-5-22(31)29-10-11-30(17(3)15-29)24(32)18-13-20(16(2)12-19(18)33-4)34-23-14-27-25(35-23)28-21-8-6-7-9-26-21/h5-9,12-14,17H,1,10-11,15H2,2-4H3,(H,26,27,28)/t17-/m0/s1.

What are the key properties of 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 509.66 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134517651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).