[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

C18H29N3OS2 — CID 45233043

IUPAC[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCSc1nc(C(=O)N2CCC(C3CCN(CC(C)C)CC3)C2)cs1
InChIInChI=1S/C18H29N3OS2/c1-13(2)10-20-7-4-14(5-8-20)15-6-9-21(11-15)17(22)16-12-24-18(19-16)23-3/h12-15H,4-11H2,1-3H3
InChIKeyMGHVMFROTQQPSM-UHFFFAOYSA-N
MW367.58 g/mol
LogP3.70
Rot. Bonds5

About [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (PubChem CID 45233043) has the molecular formula C18H29N3OS2 and a molecular weight of 367.58 g/mol. Its IUPAC name is [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
PubChem CID45233043
Molecular FormulaC18H29N3OS2
Molecular Weight367.58 g/mol
Exact Mass367.18
IUPAC Name[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCSc1nc(C(=O)N2CCC(C3CCN(CC(C)C)CC3)C2)cs1
InChIInChI=1S/C18H29N3OS2/c1-13(2)10-20-7-4-14(5-8-20)15-6-9-21(11-15)17(22)16-12-24-18(19-16)23-3/h12-15H,4-11H2,1-3H3
InChIKeyMGHVMFROTQQPSM-UHFFFAOYSA-N
XLogP3.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (CID 45233043) is [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is CSc1nc(C(=O)N2CCC(C3CCN(CC(C)C)CC3)C2)cs1.
What is the InChIKey of [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MGHVMFROTQQPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS2/c1-13(2)10-20-7-4-14(5-8-20)15-6-9-21(11-15)17(22)16-12-24-18(19-16)23-3/h12-15H,4-11H2,1-3H3.
What are the key properties of [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone has a molecular weight of 367.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 45233043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).