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

C29H34ClN5O3S — CID 118345293

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

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide (PubChem CID 118345293) has the molecular formula C29H34ClN5O3S and a molecular weight of 568.14 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-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide
• PubChem CID: 118345293
• Molecular Formula: C29H34ClN5O3S
• Molecular Weight: 568.14 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide
• SMILES: C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1ccnc(NCCN2CCCC2)c1
• InChI: InChI=1S/C29H34ClN5O3S/c1-20(34-28(36)22-10-11-31-27(16-22)32-12-15-35-13-2-3-14-35)4-8-24-18-33-29(39-24)38-26-9-7-23(17-25(26)30)37-19-21-5-6-21/h4,7-11,16-18,20-21H,2-3,5-6,12-15,19H2,1H3,(H,31,32)(H,34,36)/b8-4+/t20-/m0/s1
• InChIKey: WFSOBOHOJDWFCK-BFSLETRISA-N
• XLogP: 6.11
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.14
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide (CID 118345293) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1ccnc(NCCN2CCCC2)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-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide?

The InChIKey is WFSOBOHOJDWFCK-BFSLETRISA-N. The full InChI is InChI=1S/C29H34ClN5O3S/c1-20(34-28(36)22-10-11-31-27(16-22)32-12-15-35-13-2-3-14-35)4-8-24-18-33-29(39-24)38-26-9-7-23(17-25(26)30)37-19-21-5-6-21/h4,7-11,16-18,20-21H,2-3,5-6,12-15,19H2,1H3,(H,31,32)(H,34,36)/b8-4+/t20-/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-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide?

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide has a molecular weight of 568.14 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 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-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide is sourced from PubChem (CID 118345293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).