1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C44H42N12O5S3 — CID 130256294

About 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 130256294) has the molecular formula C44H42N12O5S3 and a molecular weight of 915.10 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• PubChem CID: 130256294
• Molecular Formula: C44H42N12O5S3
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.26
• IUPAC Name: 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(C)O)nc6)cc(-c6cc(CS(C)=O)ccn6)c5s4)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C44H42N12O5S3/c1-4-45-41(59)55-43-53-34-17-26(15-30(37(34)62-43)32-8-5-6-11-46-32)29-21-51-40(52-22-29)36(58)9-7-12-48-42(60)56-44-54-35-18-27(28-19-49-39(24(2)57)50-20-28)16-31(38(35)63-44)33-14-25(10-13-47-33)23-64(3)61/h5-6,8,10-11,13-22,24,36,57-58H,4,7,9,12,23H2,1-3H3,(H2,45,53,55,59)(H2,48,54,56,60)
• InChIKey: ZJZFOODJIGHQLJ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 242.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 130256294) is 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(C)O)nc6)cc(-c6cc(CS(C)=O)ccn6)c5s4)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The InChIKey is ZJZFOODJIGHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N12O5S3/c1-4-45-41(59)55-43-53-34-17-26(15-30(37(34)62-43)32-8-5-6-11-46-32)29-21-51-40(52-22-29)36(58)9-7-12-48-42(60)56-44-54-35-18-27(28-19-49-39(24(2)57)50-20-28)16-31(38(35)63-44)33-14-25(10-13-47-33)23-64(3)61/h5-6,8,10-11,13-22,24,36,57-58H,4,7,9,12,23H2,1-3H3,(H2,45,53,55,59)(H2,48,54,56,60).

What are the key properties of 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 915.10 g/mol, XLogP of 7.65, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-[1-hydroxy-4-[[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]butyl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 130256294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).