1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C23H24N8O4S2 — CID 69411739

About 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 69411739) has the molecular formula C23H24N8O4S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
• PubChem CID: 69411739
• Molecular Formula: C23H24N8O4S2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.14
• IUPAC Name: 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
• SMILES: Cn1cncc1S(=O)(=O)C(Oc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1)C1CCNC1
• InChI: InChI=1S/C23H24N8O4S2/c1-31-14-26-12-20(31)37(33,34)22(16-7-10-25-11-16)35-19-4-2-3-17(27-19)29-23(32)30-18-13-36-21(28-18)15-5-8-24-9-6-15/h2-6,8-9,12-14,16,22,25H,7,10-11H2,1H3,(H2,27,29,30,32)
• InChIKey: DDNXRFWGKQADSP-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 153.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

The IUPAC name of 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 69411739) is 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

What is the SMILES notation for 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

The canonical SMILES for 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is Cn1cncc1S(=O)(=O)C(Oc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1)C1CCNC1.

What is the InChIKey of 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

The InChIKey is DDNXRFWGKQADSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4S2/c1-31-14-26-12-20(31)37(33,34)22(16-7-10-25-11-16)35-19-4-2-3-17(27-19)29-23(32)30-18-13-36-21(28-18)15-5-8-24-9-6-15/h2-6,8-9,12-14,16,22,25H,7,10-11H2,1H3,(H2,27,29,30,32).

What are the key properties of 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 540.63 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3-methylimidazol-4-yl)sulfonyl-pyrrolidin-3-ylmethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 69411739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).