[3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone

C18H33N3OS — CID 146849054

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone
SMILESCC1CCC(C2NC(C)C(C(=O)N3CCC(CN)C3)S2)C(C)C1
InChIInChI=1S/C18H33N3OS/c1-11-4-5-15(12(2)8-11)17-20-13(3)16(23-17)18(22)21-7-6-14(9-19)10-21/h11-17,20H,4-10,19H2,1-3H3
InChIKeyMQVUHLMUFZMYGL-UHFFFAOYSA-N
MW339.55 g/mol
LogP2.29
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone (PubChem CID 146849054) has the molecular formula C18H33N3OS and a molecular weight of 339.55 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone
PubChem CID146849054
Molecular FormulaC18H33N3OS
Molecular Weight339.55 g/mol
Exact Mass339.23
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone
SMILESCC1CCC(C2NC(C)C(C(=O)N3CCC(CN)C3)S2)C(C)C1
InChIInChI=1S/C18H33N3OS/c1-11-4-5-15(12(2)8-11)17-20-13(3)16(23-17)18(22)21-7-6-14(9-19)10-21/h11-17,20H,4-10,19H2,1-3H3
InChIKeyMQVUHLMUFZMYGL-UHFFFAOYSA-N
XLogP2.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone (CID 146849054) is [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone is CC1CCC(C2NC(C)C(C(=O)N3CCC(CN)C3)S2)C(C)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone?
The InChIKey is MQVUHLMUFZMYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3OS/c1-11-4-5-15(12(2)8-11)17-20-13(3)16(23-17)18(22)21-7-6-14(9-19)10-21/h11-17,20H,4-10,19H2,1-3H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone has a molecular weight of 339.55 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[2-(2,4-dimethylcyclohexyl)-4-methyl-1,3-thiazolidin-5-yl]methanone is sourced from PubChem (CID 146849054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).