N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide

C26H23ClN4O4S — CID 118344462

About N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide (PubChem CID 118344462) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide
• PubChem CID: 118344462
• Molecular Formula: C26H23ClN4O4S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide
• SMILES: C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1ccnc(-c2ncco2)c1
• InChI: InChI=1S/C26H23ClN4O4S/c1-16(31-24(32)18-8-9-28-22(12-18)25-29-10-11-33-25)2-6-20-14-30-26(36-20)35-23-7-5-19(13-21(23)27)34-15-17-3-4-17/h2,5-14,16-17H,3-4,15H2,1H3,(H,31,32)/b6-2+/t16-/m0/s1
• InChIKey: KMYDNKUPYRVSBW-MRKPZDFFSA-N
• XLogP: 6.26
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide (CID 118344462) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1ccnc(-c2ncco2)c1.

What is the InChIKey of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

The InChIKey is KMYDNKUPYRVSBW-MRKPZDFFSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-16(31-24(32)18-8-9-28-22(12-18)25-29-10-11-33-25)2-6-20-14-30-26(36-20)35-23-7-5-19(13-21(23)27)34-15-17-3-4-17/h2,5-14,16-17H,3-4,15H2,1H3,(H,31,32)/b6-2+/t16-/m0/s1.

What are the key properties of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide has a molecular weight of 523.01 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(1,3-oxazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 118344462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).