(E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C26H35N5O4S2 — CID 167084738

About (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 167084738) has the molecular formula C26H35N5O4S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 167084738
• Molecular Formula: C26H35N5O4S2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.21
• IUPAC Name: (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: COc1cc(C)c(Sc2cnc(NC(O)C3CC3)s2)cc1C(=O)N1CCN(C(=O)/C=C/CN(C)C)CC1
• InChI: InChI=1S/C26H35N5O4S2/c1-17-14-20(35-4)19(15-21(17)36-23-16-27-26(37-23)28-24(33)18-7-8-18)25(34)31-12-10-30(11-13-31)22(32)6-5-9-29(2)3/h5-6,14-16,18,24,33H,7-13H2,1-4H3,(H,27,28)/b6-5+
• InChIKey: FMDAAMJLZRCELY-AATRIKPKSA-N
• XLogP: 3.15
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 167084738) is (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1cc(C)c(Sc2cnc(NC(O)C3CC3)s2)cc1C(=O)N1CCN(C(=O)/C=C/CN(C)C)CC1.

What is the InChIKey of (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is FMDAAMJLZRCELY-AATRIKPKSA-N. The full InChI is InChI=1S/C26H35N5O4S2/c1-17-14-20(35-4)19(15-21(17)36-23-16-27-26(37-23)28-24(33)18-7-8-18)25(34)31-12-10-30(11-13-31)22(32)6-5-9-29(2)3/h5-6,14-16,18,24,33H,7-13H2,1-4H3,(H,27,28)/b6-5+.

What are the key properties of (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 545.73 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[5-[[2-[[cyclopropyl(hydroxy)methyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 167084738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).