1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C23H24N6O2S — CID 158728867

IUPAC1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESCC(C)(C)c1[nH]ccc1COc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1
InChIInChI=1S/C23H24N6O2S/c1-23(2,3)20-16(9-12-25-20)13-31-19-6-4-5-17(26-19)28-22(30)29-18-14-32-21(27-18)15-7-10-24-11-8-15/h4-12,14,25H,13H2,1-3H3,(H2,26,28,29,30)
InChIKeyIKVPCCLTLDHBTO-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.45
Rot. Bonds6

About 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 158728867) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
PubChem CID158728867
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESCC(C)(C)c1[nH]ccc1COc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1
InChIInChI=1S/C23H24N6O2S/c1-23(2,3)20-16(9-12-25-20)13-31-19-6-4-5-17(26-19)28-22(30)29-18-14-32-21(27-18)15-7-10-24-11-8-15/h4-12,14,25H,13H2,1-3H3,(H2,26,28,29,30)
InChIKeyIKVPCCLTLDHBTO-UHFFFAOYSA-N
XLogP5.45
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 158728867) is 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is CC(C)(C)c1[nH]ccc1COc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1.
What is the InChIKey of 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The InChIKey is IKVPCCLTLDHBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-23(2,3)20-16(9-12-25-20)13-31-19-6-4-5-17(26-19)28-22(30)29-18-14-32-21(27-18)15-7-10-24-11-8-15/h4-12,14,25H,13H2,1-3H3,(H2,26,28,29,30).
What are the key properties of 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 448.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 158728867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).