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

C22H28ClN3O3S — CID 118344450

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

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide (PubChem CID 118344450) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 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]-3-(dimethylamino)propanamide.

Molecular Properties

• Compound Name: N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide
• PubChem CID: 118344450
• Molecular Formula: C22H28ClN3O3S
• Molecular Weight: 450.00 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide
• SMILES: C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)CCN(C)C
• InChI: InChI=1S/C22H28ClN3O3S/c1-15(25-21(27)10-11-26(2)3)4-8-18-13-24-22(30-18)29-20-9-7-17(12-19(20)23)28-14-16-5-6-16/h4,7-9,12-13,15-16H,5-6,10-11,14H2,1-3H3,(H,25,27)/b8-4+/t15-/m0/s1
• InChIKey: VCNSXUFBQIMLQZ-LWUPOJRFSA-N
• XLogP: 4.85
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.00
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-3-(dimethylamino)propanamide?

The IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide (CID 118344450) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide.

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]-3-(dimethylamino)propanamide?

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

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]-3-(dimethylamino)propanamide?

The InChIKey is VCNSXUFBQIMLQZ-LWUPOJRFSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-15(25-21(27)10-11-26(2)3)4-8-18-13-24-22(30-18)29-20-9-7-17(12-19(20)23)28-14-16-5-6-16/h4,7-9,12-13,15-16H,5-6,10-11,14H2,1-3H3,(H,25,27)/b8-4+/t15-/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]-3-(dimethylamino)propanamide?

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide has a molecular weight of 450.00 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-(dimethylamino)propanamide is sourced from PubChem (CID 118344450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).