2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole

C21H29N5S — CID 56855156

IUPAC2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(-c2cccc(N3CCC(N4CCN5CCCC5C4)CC3)c2)s1
InChIInChI=1S/C21H29N5S/c1-16-22-23-21(27-16)17-4-2-5-19(14-17)25-10-7-18(8-11-25)26-13-12-24-9-3-6-20(24)15-26/h2,4-5,14,18,20H,3,6-13,15H2,1H3
InChIKeyIGECAEZGEYOGQX-UHFFFAOYSA-N
MW383.57 g/mol
LogP3.26
Rot. Bonds3

About 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole

2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 56855156) has the molecular formula C21H29N5S and a molecular weight of 383.57 g/mol. Its IUPAC name is 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole
PubChem CID56855156
Molecular FormulaC21H29N5S
Molecular Weight383.57 g/mol
Exact Mass383.21
IUPAC Name2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(-c2cccc(N3CCC(N4CCN5CCCC5C4)CC3)c2)s1
InChIInChI=1S/C21H29N5S/c1-16-22-23-21(27-16)17-4-2-5-19(14-17)25-10-7-18(8-11-25)26-13-12-24-9-3-6-20(24)15-26/h2,4-5,14,18,20H,3,6-13,15H2,1H3
InChIKeyIGECAEZGEYOGQX-UHFFFAOYSA-N
XLogP3.26
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole with MolForge

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Related Compounds

N-(4-methylpentan-2-yl)-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-amine
CID 46993017
N-(2-methylpyrazol-3-yl)-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-amine
CID 30937433
1-(3,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylpiperidin-1-yl)piperidine
CID 45246753
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenol
CID 58430756
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
3-[2-[[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one
CID 31125408
1-[(3S)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 29150756
(6S)-13-(ethylamino)-8-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67350095
1-[4-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 28957439
2-(3-methylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazole
CID 91001774
(3R)-1-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]piperidine-3-carboxamide
CID 31073994

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole (CID 56855156) is 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(-c2cccc(N3CCC(N4CCN5CCCC5C4)CC3)c2)s1.
What is the InChIKey of 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is IGECAEZGEYOGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5S/c1-16-22-23-21(27-16)17-4-2-5-19(14-17)25-10-7-18(8-11-25)26-13-12-24-9-3-6-20(24)15-26/h2,4-5,14,18,20H,3,6-13,15H2,1H3.
What are the key properties of 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole?
2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 383.57 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 56855156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).