N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide

C33H40N6O4S — CID 16739572

About N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide

N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide (PubChem CID 16739572) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide
• PubChem CID: 16739572
• Molecular Formula: C33H40N6O4S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide
• SMILES: CCC(CC)NC(=O)Nc1ccc(Oc2cnc(NC(=O)c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)s2)c(OC)c1
• InChI: InChI=1S/C33H40N6O4S/c1-4-25(5-2)35-32(41)36-26-11-14-28(29(19-26)42-3)43-30-20-34-33(44-30)37-31(40)24-9-12-27(13-10-24)39-18-15-23(22-39)21-38-16-7-6-8-17-38/h9-15,18-20,22,25H,4-8,16-17,21H2,1-3H3,(H,34,37,40)(H2,35,36,41)
• InChIKey: OANIZSDDDRZWRP-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide?

The IUPAC name of N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide (CID 16739572) is N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide.

What is the SMILES notation for N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide?

The canonical SMILES for N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2cnc(NC(=O)c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)s2)c(OC)c1.

What is the InChIKey of N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide?

The InChIKey is OANIZSDDDRZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-4-25(5-2)35-32(41)36-26-11-14-28(29(19-26)42-3)43-30-20-34-33(44-30)37-31(40)24-9-12-27(13-10-24)39-18-15-23(22-39)21-38-16-7-6-8-17-38/h9-15,18-20,22,25H,4-8,16-17,21H2,1-3H3,(H,34,37,40)(H2,35,36,41).

What are the key properties of N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide?

N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide has a molecular weight of 616.79 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzamide is sourced from PubChem (CID 16739572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).