acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C25H22ClN5O2S2 — CID 143711783

About acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 143711783) has the molecular formula C25H22ClN5O2S2 and a molecular weight of 524.07 g/mol. Its IUPAC name is acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 143711783
• Molecular Formula: C25H22ClN5O2S2
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.09
• IUPAC Name: acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: C#C.COc1ccc(CCNC(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccn2)cc1Cl
• InChI: InChI=1S/C23H20ClN5O2S2.C2H2/c1-31-19-6-5-15(12-17(19)24)7-10-27-22(30)18-13-16(8-11-25-18)32-21-14-28-23(33-21)29-20-4-2-3-9-26-20;1-2/h2-6,8-9,11-14H,7,10H2,1H3,(H,27,30)(H,26,28,29);1-2H
• InChIKey: DMHKNEUYYNJSQJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The IUPAC name of acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 143711783) is acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

What is the SMILES notation for acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The canonical SMILES for acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is C#C.COc1ccc(CCNC(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccn2)cc1Cl.

What is the InChIKey of acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The InChIKey is DMHKNEUYYNJSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S2.C2H2/c1-31-19-6-5-15(12-17(19)24)7-10-27-22(30)18-13-16(8-11-25-18)32-21-14-28-23(33-21)29-20-4-2-3-9-26-20;1-2/h2-6,8-9,11-14H,7,10H2,1H3,(H,27,30)(H,26,28,29);1-2H.

What are the key properties of acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 143711783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).