5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide

C24H34N6OS — CID 126536833

IUPAC5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(C)C(C)C2)s1
InChIInChI=1S/C24H34N6OS/c1-16(2)9-10-19(13-18-14-25-21-8-6-5-7-20(18)21)26-22(31)23-27-28-24(32-23)30-12-11-29(4)17(3)15-30/h5-8,14,16-17,19,25H,9-13,15H2,1-4H3,(H,26,31)
InChIKeyKIKSRPZKXJGEGK-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.94
Rot. Bonds8

About 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide

5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 126536833) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID126536833
Molecular FormulaC24H34N6OS
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Name5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(C)C(C)C2)s1
InChIInChI=1S/C24H34N6OS/c1-16(2)9-10-19(13-18-14-25-21-8-6-5-7-20(18)21)26-22(31)23-27-28-24(32-23)30-12-11-29(4)17(3)15-30/h5-8,14,16-17,19,25H,9-13,15H2,1-4H3,(H,26,31)
InChIKeyKIKSRPZKXJGEGK-UHFFFAOYSA-N
XLogP3.94
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide
CID 145241274
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 160997657
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 145241261
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537468
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxamide
CID 135262698
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 126536833) is 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)CCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(C)C(C)C2)s1.
What is the InChIKey of 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KIKSRPZKXJGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS/c1-16(2)9-10-19(13-18-14-25-21-8-6-5-7-20(18)21)26-22(31)23-27-28-24(32-23)30-12-11-29(4)17(3)15-30/h5-8,14,16-17,19,25H,9-13,15H2,1-4H3,(H,26,31).
What are the key properties of 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 126536833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).