4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine

C18H20N6OS — CID 168619659

IUPAC4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(-c3noc(CN4CCCC4)n3)cc2)n1
InChIInChI=1S/C18H20N6OS/c1-13-12-26-18(20-13)22-19-10-14-4-6-15(7-5-14)17-21-16(25-23-17)11-24-8-2-3-9-24/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,22)
InChIKeyQDLDMTMXNZCMFT-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.54
Rot. Bonds6

About 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine

4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 168619659) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID168619659
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(-c3noc(CN4CCCC4)n3)cc2)n1
InChIInChI=1S/C18H20N6OS/c1-13-12-26-18(20-13)22-19-10-14-4-6-15(7-5-14)17-21-16(25-23-17)11-24-8-2-3-9-24/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,22)
InChIKeyQDLDMTMXNZCMFT-UHFFFAOYSA-N
XLogP3.54
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 168619659) is 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc(-c3noc(CN4CCCC4)n3)cc2)n1.
What is the InChIKey of 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is QDLDMTMXNZCMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-13-12-26-18(20-13)22-19-10-14-4-6-15(7-5-14)17-21-16(25-23-17)11-24-8-2-3-9-24/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,22).
What are the key properties of 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 368.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 168619659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).