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

C22H30N6OS — CID 118286090

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(C)CC2)s1
InChIInChI=1S/C22H30N6OS/c1-3-4-7-17(14-16-15-23-19-9-6-5-8-18(16)19)24-20(29)21-25-26-22(30-21)28-12-10-27(2)11-13-28/h5-6,8-9,15,17,23H,3-4,7,10-14H2,1-2H3,(H,24,29)
InChIKeyBNRVGKBPKMNTNQ-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.30
Rot. Bonds8

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

N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118286090) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID118286090
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(C)CC2)s1
InChIInChI=1S/C22H30N6OS/c1-3-4-7-17(14-16-15-23-19-9-6-5-8-18(16)19)24-20(29)21-25-26-22(30-21)28-12-10-27(2)11-13-28/h5-6,8-9,15,17,23H,3-4,7,10-14H2,1-2H3,(H,24,29)
InChIKeyBNRVGKBPKMNTNQ-UHFFFAOYSA-N
XLogP3.30
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536833
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
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
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
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
5-fluoro-N-[1-(1H-indol-3-yl)hexan-2-yl]-6-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
CID 168966338
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
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide;molecular hydrogen
CID 142405211
N-[1-amino-1-butylimino-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 72948452
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
3-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537316

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide (CID 118286090) is N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(C)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BNRVGKBPKMNTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-3-4-7-17(14-16-15-23-19-9-6-5-8-18(16)19)24-20(29)21-25-26-22(30-21)28-12-10-27(2)11-13-28/h5-6,8-9,15,17,23H,3-4,7,10-14H2,1-2H3,(H,24,29).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118286090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).