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

C29H37FN4O3S — CID 155213764

IUPAC[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
SMILESCC[C@H](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/t26-/m0/s1
InChIKeyBWZIWDXTQSJLTD-SANMLTNESA-N
MW540.71 g/mol
LogP5.72
Rot. Bonds10

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

[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate (PubChem CID 155213764) has the molecular formula C29H37FN4O3S and a molecular weight of 540.71 g/mol. Its IUPAC name is [(1S)-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 Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
PubChem CID155213764
Molecular FormulaC29H37FN4O3S
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
SMILESCC[C@H](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/t26-/m0/s1
InChIKeyBWZIWDXTQSJLTD-SANMLTNESA-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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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
[3-((R)-2-Pyridin-3-yl-thiazolidine-4-carbonyl)-indol-1-yl]-acetic acid ethyl ester
CID 10092094
Indolokine A5
CID 23651846
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394
1-[2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 147701356
1-[2-(4-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 148844720
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 152134501
1-[2-(7-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 152280359
ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate
CID 67042353
Ethyl 2-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67267260
cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 67395347

Frequently Asked Questions

What is the IUPAC name of [(1S)-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 [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate (CID 155213764) is [(1S)-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 [(1S)-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 [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate is CC[C@H](OC(=O)CCCN1CCC(N2CCCCC2)CC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of [(1S)-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-SANMLTNESA-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/t26-/m0/s1.
What are the key properties of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate?
[(1S)-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 [(1S)-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 155213764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).