(4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone

C25H34N6OS — CID 135186598

IUPAC(4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone
SMILESCC(C)c1ccc(-c2cn3nc(N4CCC(C(=O)N5CCCN(C)CC5)CC4)sc3n2)cc1
InChIInChI=1S/C25H34N6OS/c1-18(2)19-5-7-20(8-6-19)22-17-31-24(26-22)33-25(27-31)30-13-9-21(10-14-30)23(32)29-12-4-11-28(3)15-16-29/h5-8,17-18,21H,4,9-16H2,1-3H3
InChIKeyXGBATPZXWKTLSM-UHFFFAOYSA-N
MW466.66 g/mol
LogP3.96
Rot. Bonds4

About (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone

(4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone (PubChem CID 135186598) has the molecular formula C25H34N6OS and a molecular weight of 466.66 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone
PubChem CID135186598
Molecular FormulaC25H34N6OS
Molecular Weight466.66 g/mol
Exact Mass466.25
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone
SMILESCC(C)c1ccc(-c2cn3nc(N4CCC(C(=O)N5CCCN(C)CC5)CC4)sc3n2)cc1
InChIInChI=1S/C25H34N6OS/c1-18(2)19-5-7-20(8-6-19)22-17-31-24(26-22)33-25(27-31)30-13-9-21(10-14-30)23(32)29-12-4-11-28(3)15-16-29/h5-8,17-18,21H,4,9-16H2,1-3H3
InChIKeyXGBATPZXWKTLSM-UHFFFAOYSA-N
XLogP3.96
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20906766
N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
CID 135193673
[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20906770
[1-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 20906917
[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 133279942
[1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55545351
[1-[6-[4-(azocan-1-yl)phenyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 135186116
[1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 135186111
[4-(6-cyclopentylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499161
[1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl] acetate
CID 133495191
N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
CID 20906884
N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
CID 46898446

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone (CID 135186598) is (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone is CC(C)c1ccc(-c2cn3nc(N4CCC(C(=O)N5CCCN(C)CC5)CC4)sc3n2)cc1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone?
The InChIKey is XGBATPZXWKTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6OS/c1-18(2)19-5-7-20(8-6-19)22-17-31-24(26-22)33-25(27-31)30-13-9-21(10-14-30)23(32)29-12-4-11-28(3)15-16-29/h5-8,17-18,21H,4,9-16H2,1-3H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone has a molecular weight of 466.66 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 135186598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).