N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine

C17H29N7O — CID 167765636

IUPACN-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)C2CCCN(Cc3cn(C(C)C)nn3)CC2)no1
InChIInChI=1S/C17H29N7O/c1-13(2)24-11-15(19-21-24)10-23-8-5-6-16(7-9-23)22(4)12-17-18-14(3)25-20-17/h11,13,16H,5-10,12H2,1-4H3
InChIKeyZCVKBMJQNSMGGM-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.04
Rot. Bonds6

About N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine

N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine (PubChem CID 167765636) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine
PubChem CID167765636
Molecular FormulaC17H29N7O
Molecular Weight347.47 g/mol
Exact Mass347.24
IUPAC NameN-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)C2CCCN(Cc3cn(C(C)C)nn3)CC2)no1
InChIInChI=1S/C17H29N7O/c1-13(2)24-11-15(19-21-24)10-23-8-5-6-16(7-9-23)22(4)12-17-18-14(3)25-20-17/h11,13,16H,5-10,12H2,1-4H3
InChIKeyZCVKBMJQNSMGGM-UHFFFAOYSA-N
XLogP2.04
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine?
The IUPAC name of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine (CID 167765636) is N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine.
What is the SMILES notation for N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine?
The canonical SMILES for N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine is Cc1nc(CN(C)C2CCCN(Cc3cn(C(C)C)nn3)CC2)no1.
What is the InChIKey of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine?
The InChIKey is ZCVKBMJQNSMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O/c1-13(2)24-11-15(19-21-24)10-23-8-5-6-16(7-9-23)22(4)12-17-18-14(3)25-20-17/h11,13,16H,5-10,12H2,1-4H3.
What are the key properties of N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine?
N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine has a molecular weight of 347.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine is sourced from PubChem (CID 167765636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).