(5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal

C31H40N4O2S2 — CID 87889890

IUPAC(5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal
SMILESO=CCCC[C@@H](C1CCSC1)N1CCC(c2nc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cs2)CC1
InChIInChI=1S/C31H40N4O2S2/c36-17-4-3-7-29(24-12-18-38-20-24)34-13-10-23(11-14-34)30-33-28(21-39-30)31(37)35-15-8-22(9-16-35)26-19-32-27-6-2-1-5-25(26)27/h1-2,5-6,17,19,21-24,29,32H,3-4,7-16,18,20H2/t24?,29-/m0/s1
InChIKeyFNHJHXAXMDIWMV-PEFOLFAWSA-N
MW564.82 g/mol
LogP6.31
Rot. Bonds9

About (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal

(5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal (PubChem CID 87889890) has the molecular formula C31H40N4O2S2 and a molecular weight of 564.82 g/mol. Its IUPAC name is (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal.

Molecular Properties

Compound Name(5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal
PubChem CID87889890
Molecular FormulaC31H40N4O2S2
Molecular Weight564.82 g/mol
Exact Mass564.26
IUPAC Name(5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal
SMILESO=CCCC[C@@H](C1CCSC1)N1CCC(c2nc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cs2)CC1
InChIInChI=1S/C31H40N4O2S2/c36-17-4-3-7-29(24-12-18-38-20-24)34-13-10-23(11-14-34)30-33-28(21-39-30)31(37)35-15-8-22(9-16-35)26-19-32-27-6-2-1-5-25(26)27/h1-2,5-6,17,19,21-24,29,32H,3-4,7-16,18,20H2/t24?,29-/m0/s1
InChIKeyFNHJHXAXMDIWMV-PEFOLFAWSA-N
XLogP6.31
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal with MolForge

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Related Compounds

[4-(1H-indol-3-yl)piperidin-1-yl]-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 141269853
1-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenylethanone
CID 23113298
1-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 11570732
2-(4-fluorophenyl)-3-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanal
CID 174536193
[4-(1H-indol-3-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 122190657
N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide
CID 159171557
1-[4-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 3573444
2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3338138
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
CID 154193945
[3-(1H-indol-3-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 110711020
(3,4-dichlorophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558891
N-(3,3-diphenylpropyl)-2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3734688

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal?
The IUPAC name of (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal (CID 87889890) is (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal.
What is the SMILES notation for (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal?
The canonical SMILES for (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal is O=CCCC[C@@H](C1CCSC1)N1CCC(c2nc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cs2)CC1.
What is the InChIKey of (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal?
The InChIKey is FNHJHXAXMDIWMV-PEFOLFAWSA-N. The full InChI is InChI=1S/C31H40N4O2S2/c36-17-4-3-7-29(24-12-18-38-20-24)34-13-10-23(11-14-34)30-33-28(21-39-30)31(37)35-15-8-22(9-16-35)26-19-32-27-6-2-1-5-25(26)27/h1-2,5-6,17,19,21-24,29,32H,3-4,7-16,18,20H2/t24?,29-/m0/s1.
What are the key properties of (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal?
(5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal has a molecular weight of 564.82 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-(thiolan-3-yl)pentanal is sourced from PubChem (CID 87889890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).