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

C25H25ClN4O4S — CID 118345279

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

2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide (PubChem CID 118345279) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide
• PubChem CID: 118345279
• Molecular Formula: C25H25ClN4O4S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide
• SMILES: CC(=O)Nc1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1
• InChI: InChI=1S/C25H25ClN4O4S/c1-15(29-24(32)18-9-10-27-23(11-18)30-16(2)31)3-7-20-13-28-25(35-20)34-22-8-6-19(12-21(22)26)33-14-17-4-5-17/h3,6-13,15,17H,4-5,14H2,1-2H3,(H,29,32)(H,27,30,31)/b7-3+/t15-/m0/s1
• InChIKey: FPPNWBDGYUVTGO-MIOHMZDASA-N
• XLogP: 5.56
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide (CID 118345279) is 2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide is CC(=O)Nc1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1.

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

The InChIKey is FPPNWBDGYUVTGO-MIOHMZDASA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-15(29-24(32)18-9-10-27-23(11-18)30-16(2)31)3-7-20-13-28-25(35-20)34-22-8-6-19(12-21(22)26)33-14-17-4-5-17/h3,6-13,15,17H,4-5,14H2,1-2H3,(H,29,32)(H,27,30,31)/b7-3+/t15-/m0/s1.

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

2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118345279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).