N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide

C42H51N5O5S — CID 143491888

About N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide

N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide (PubChem CID 143491888) has the molecular formula C42H51N5O5S and a molecular weight of 737.97 g/mol. Its IUPAC name is N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide
• PubChem CID: 143491888
• Molecular Formula: C42H51N5O5S
• Molecular Weight: 737.97 g/mol
• Exact Mass: 737.36
• IUPAC Name: N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide
• SMILES: CCOCc1cc(NC(=O)NC(CC)CC)ccc1Oc1cnc(NC(=O)c2ccc(-n3cc(CCCC4CCC(O)CC4)c4ccccc43)cc2)s1
• InChI: InChI=1S/C42H51N5O5S/c1-4-32(5-2)44-41(50)45-33-18-23-38(31(24-33)27-51-6-3)52-39-25-43-42(53-39)46-40(49)29-16-19-34(20-17-29)47-26-30(36-12-7-8-13-37(36)47)11-9-10-28-14-21-35(48)22-15-28/h7-8,12-13,16-20,23-26,28,32,35,48H,4-6,9-11,14-15,21-22,27H2,1-3H3,(H,43,46,49)(H2,44,45,50)
• InChIKey: XSTWUQRJKPIRKK-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 126.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.97
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide?

The IUPAC name of N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide (CID 143491888) is N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide.

What is the SMILES notation for N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide?

The canonical SMILES for N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide is CCOCc1cc(NC(=O)NC(CC)CC)ccc1Oc1cnc(NC(=O)c2ccc(-n3cc(CCCC4CCC(O)CC4)c4ccccc43)cc2)s1.

What is the InChIKey of N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide?

The InChIKey is XSTWUQRJKPIRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N5O5S/c1-4-32(5-2)44-41(50)45-33-18-23-38(31(24-33)27-51-6-3)52-39-25-43-42(53-39)46-40(49)29-16-19-34(20-17-29)47-26-30(36-12-7-8-13-37(36)47)11-9-10-28-14-21-35(48)22-15-28/h7-8,12-13,16-20,23-26,28,32,35,48H,4-6,9-11,14-15,21-22,27H2,1-3H3,(H,43,46,49)(H2,44,45,50).

What are the key properties of N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide?

N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide has a molecular weight of 737.97 g/mol, XLogP of 9.85, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(ethoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-4-[3-[3-(4-hydroxycyclohexyl)propyl]indol-1-yl]benzamide is sourced from PubChem (CID 143491888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).