4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide

C22H29N7OS — CID 50825509

IUPAC4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(C)cc4)nc3s2)CC1
InChIInChI=1S/C22H29N7OS/c1-15-7-9-16(10-8-15)18-19(24-17-5-3-4-6-17)29-21(25-18)31-22(26-29)28-13-11-27(12-14-28)20(30)23-2/h7-10,17,24H,3-6,11-14H2,1-2H3,(H,23,30)
InChIKeyCHEPHBBFPOWYRW-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.58
Rot. Bonds4

About 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide

4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide (PubChem CID 50825509) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide
PubChem CID50825509
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(C)cc4)nc3s2)CC1
InChIInChI=1S/C22H29N7OS/c1-15-7-9-16(10-8-15)18-19(24-17-5-3-4-6-17)29-21(25-18)31-22(26-29)28-13-11-27(12-14-28)20(30)23-2/h7-10,17,24H,3-6,11-14H2,1-2H3,(H,23,30)
InChIKeyCHEPHBBFPOWYRW-UHFFFAOYSA-N
XLogP3.58
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 50825840
[4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 50825780
4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 50825435
1-[4-[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 50825745
1-[4-[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 50825709
N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50829790
N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 95050351
N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 20972459
N-cyclohexyl-6-(4-ethylphenyl)-2-(4-ethylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50825714
4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 50825621
2-[4-[5-(cyclopentylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-N-propylacetamide
CID 50829778
cyclopentyl-[4-[5-(cyclopentylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methanone
CID 50825777

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide (CID 50825509) is 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(C)cc4)nc3s2)CC1.
What is the InChIKey of 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide?
The InChIKey is CHEPHBBFPOWYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-15-7-9-16(10-8-15)18-19(24-17-5-3-4-6-17)29-21(25-18)31-22(26-29)28-13-11-27(12-14-28)20(30)23-2/h7-10,17,24H,3-6,11-14H2,1-2H3,(H,23,30).
What are the key properties of 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide?
4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide has a molecular weight of 439.59 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 50825509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).