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

C26H29N5O3S2 — CID 134517409

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

1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 134517409) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
• PubChem CID: 134517409
• Molecular Formula: C26H29N5O3S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)C[C@H]1C
• InChI: InChI=1S/C26H29N5O3S2/c1-5-23(32)31-12-8-11-30(16-18(31)3)25(33)19-14-21(17(2)13-20(19)34-4)35-24-15-28-26(36-24)29-22-9-6-7-10-27-22/h5-7,9-10,13-15,18H,1,8,11-12,16H2,2-4H3,(H,27,28,29)/t18-/m1/s1
• InChIKey: YJUKREMECXVXDJ-GOSISDBHSA-N
• XLogP: 5.00
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.00
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-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one (CID 134517409) is 1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)C[C@H]1C.

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

The InChIKey is YJUKREMECXVXDJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-5-23(32)31-12-8-11-30(16-18(31)3)25(33)19-14-21(17(2)13-20(19)34-4)35-24-15-28-26(36-24)29-22-9-6-7-10-27-22/h5-7,9-10,13-15,18H,1,8,11-12,16H2,2-4H3,(H,27,28,29)/t18-/m1/s1.

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

1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 523.68 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134517409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).