benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole

C48H70N10OS2 — CID 158511362

IUPACbenzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESC1CCN(C2CCN(c3nnc([C@H]4CCCNC4)s3)CC2)CC1.O=Cc1ccccc1.c1ccc(CN2CCC[C@H](c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)cc1
InChIInChI=1S/C24H35N5S.C17H29N5S.C7H6O/c1-3-8-20(9-4-1)18-27-13-7-10-21(19-27)23-25-26-24(30-23)29-16-11-22(12-17-29)28-14-5-2-6-15-28;1-2-9-21(10-3-1)15-6-11-22(12-7-15)17-20-19-16(23-17)14-5-4-8-18-13-14;8-6-7-4-2-1-3-5-7/h1,3-4,8-9,21-22H,2,5-7,10-19H2;14-15,18H,1-13H2;1-6H/t21-;14-;/m00./s1
InChIKeyHLCDYQWXNWDFKI-UGHLKFTBSA-N
MW867.29 g/mol
LogP8.33
Rot. Bonds9

About benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole

benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 158511362) has the molecular formula C48H70N10OS2 and a molecular weight of 867.29 g/mol. Its IUPAC name is benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Namebenzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID158511362
Molecular FormulaC48H70N10OS2
Molecular Weight867.29 g/mol
Exact Mass866.52
IUPAC Namebenzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESC1CCN(C2CCN(c3nnc([C@H]4CCCNC4)s3)CC2)CC1.O=Cc1ccccc1.c1ccc(CN2CCC[C@H](c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)cc1
InChIInChI=1S/C24H35N5S.C17H29N5S.C7H6O/c1-3-8-20(9-4-1)18-27-13-7-10-21(19-27)23-25-26-24(30-23)29-16-11-22(12-17-29)28-14-5-2-6-15-28;1-2-9-21(10-3-1)15-6-11-22(12-7-15)17-20-19-16(23-17)14-5-4-8-18-13-14;8-6-7-4-2-1-3-5-7/h1,3-4,8-9,21-22H,2,5-7,10-19H2;14-15,18H,1-13H2;1-6H/t21-;14-;/m00./s1
InChIKeyHLCDYQWXNWDFKI-UGHLKFTBSA-N
XLogP8.33
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.29
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole with MolForge

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Related Compounds

benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
CID 58430663
2-piperidin-1-yl-5-piperidin-3-yl-1,3,4-thiadiazole
CID 82481560
2-(3-phenylpiperidin-1-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 45377639
2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 58430491
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
N-(1-benzylpiperidin-3-yl)piperidine-3-carboxamide
CID 119855944
N-(1-benzylpiperidin-3-yl)-N-methylpiperidine-3-carboxamide;dihydrochloride
CID 119857542
2-cyclopropyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3,4-thiadiazole
CID 133381572
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
CID 95556952

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (CID 158511362) is benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is C1CCN(C2CCN(c3nnc([C@H]4CCCNC4)s3)CC2)CC1.O=Cc1ccccc1.c1ccc(CN2CCC[C@H](c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)cc1.
What is the InChIKey of benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is HLCDYQWXNWDFKI-UGHLKFTBSA-N. The full InChI is InChI=1S/C24H35N5S.C17H29N5S.C7H6O/c1-3-8-20(9-4-1)18-27-13-7-10-21(19-27)23-25-26-24(30-23)29-16-11-22(12-17-29)28-14-5-2-6-15-28;1-2-9-21(10-3-1)15-6-11-22(12-7-15)17-20-19-16(23-17)14-5-4-8-18-13-14;8-6-7-4-2-1-3-5-7/h1,3-4,8-9,21-22H,2,5-7,10-19H2;14-15,18H,1-13H2;1-6H/t21-;14-;/m00./s1.
What are the key properties of benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 867.29 g/mol, XLogP of 8.33, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 158511362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).