1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate

C29H37FN4O3S — CID 155213767

IUPAC1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
SMILESCCC(OC(=O)CCCN1CCC(N2CCCCC2)CC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C29H37FN4O3S/c1-2-26(25-19-38-29(32-25)28(36)23-18-31-24-17-20(30)8-9-22(23)24)37-27(35)7-6-12-33-15-10-21(11-16-33)34-13-4-3-5-14-34/h8-9,17-19,21,26,31H,2-7,10-16H2,1H3
InChIKeyBWZIWDXTQSJLTD-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.72
Rot. Bonds10

About 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate

1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate (PubChem CID 155213767) has the molecular formula C29H37FN4O3S and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
PubChem CID155213767
Molecular FormulaC29H37FN4O3S
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
SMILESCCC(OC(=O)CCCN1CCC(N2CCCCC2)CC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C29H37FN4O3S/c1-2-26(25-19-38-29(32-25)28(36)23-18-31-24-17-20(30)8-9-22(23)24)37-27(35)7-6-12-33-15-10-21(11-16-33)34-13-4-3-5-14-34/h8-9,17-19,21,26,31H,2-7,10-16H2,1H3
InChIKeyBWZIWDXTQSJLTD-UHFFFAOYSA-N
XLogP5.72
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate?
The IUPAC name of 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate (CID 155213767) is 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate?
The canonical SMILES for 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate is CCC(OC(=O)CCCN1CCC(N2CCCCC2)CC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate?
The InChIKey is BWZIWDXTQSJLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3S/c1-2-26(25-19-38-29(32-25)28(36)23-18-31-24-17-20(30)8-9-22(23)24)37-27(35)7-6-12-33-15-10-21(11-16-33)34-13-4-3-5-14-34/h8-9,17-19,21,26,31H,2-7,10-16H2,1H3.
What are the key properties of 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate?
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate has a molecular weight of 540.71 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate is sourced from PubChem (CID 155213767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).