N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

C16H24N4OS — CID 124628441

IUPACN-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1cc(CN2CC[C@H](CN(C)Cc3scnc3C)C2)no1
InChIInChI=1S/C16H24N4OS/c1-12-6-15(18-21-12)9-20-5-4-14(8-20)7-19(3)10-16-13(2)17-11-22-16/h6,11,14H,4-5,7-10H2,1-3H3/t14-/m1/s1
InChIKeyBPYKDHPKZXYBHZ-CQSZACIVSA-N
MW320.46 g/mol
LogP2.70
Rot. Bonds6

About N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 124628441) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID124628441
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC NameN-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1cc(CN2CC[C@H](CN(C)Cc3scnc3C)C2)no1
InChIInChI=1S/C16H24N4OS/c1-12-6-15(18-21-12)9-20-5-4-14(8-20)7-19(3)10-16-13(2)17-11-22-16/h6,11,14H,4-5,7-10H2,1-3H3/t14-/m1/s1
InChIKeyBPYKDHPKZXYBHZ-CQSZACIVSA-N
XLogP2.70
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 124628441) is N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1cc(CN2CC[C@H](CN(C)Cc3scnc3C)C2)no1.
What is the InChIKey of N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is BPYKDHPKZXYBHZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-12-6-15(18-21-12)9-20-5-4-14(8-20)7-19(3)10-16-13(2)17-11-22-16/h6,11,14H,4-5,7-10H2,1-3H3/t14-/m1/s1.
What are the key properties of N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 320.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3R)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 124628441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).