2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide

C25H27N5O3S2 — CID 134517900

About 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide

2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (PubChem CID 134517900) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
• PubChem CID: 134517900
• Molecular Formula: C25H27N5O3S2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
• SMILES: C=CC(=O)N1CC[C@@H](N(C)C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)C1
• InChI: InChI=1S/C25H27N5O3S2/c1-5-22(31)30-11-9-17(15-30)29(3)24(32)18-13-20(16(2)12-19(18)33-4)34-23-14-27-25(35-23)28-21-8-6-7-10-26-21/h5-8,10,12-14,17H,1,9,11,15H2,2-4H3,(H,26,27,28)/t17-/m1/s1
• InChIKey: MULGOERLOXTVCB-QGZVFWFLSA-N
• XLogP: 4.61
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• 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 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

The IUPAC name of 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (CID 134517900) is 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.

What is the SMILES notation for 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

The canonical SMILES for 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is C=CC(=O)N1CC[C@@H](N(C)C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)C1.

What is the InChIKey of 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

The InChIKey is MULGOERLOXTVCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-5-22(31)30-11-9-17(15-30)29(3)24(32)18-13-20(16(2)12-19(18)33-4)34-23-14-27-25(35-23)28-21-8-6-7-10-26-21/h5-8,10,12-14,17H,1,9,11,15H2,2-4H3,(H,26,27,28)/t17-/m1/s1.

What are the key properties of 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?

2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide has a molecular weight of 509.66 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N,4-dimethyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is sourced from PubChem (CID 134517900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).