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

C15H26N4O3S — CID 124728800

IUPAC(4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCCN(S(=O)(=O)CC3CC3)CC2)no1
InChIInChI=1S/C15H26N4O3S/c1-12-16-15(17-22-12)10-18(2)14-4-3-8-19(9-7-14)23(20,21)11-13-5-6-13/h13-14H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyFEQWQEUCKHNMKZ-AWEZNQCLSA-N
MW342.47 g/mol
LogP1.40
Rot. Bonds6

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

(4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (PubChem CID 124728800) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
PubChem CID124728800
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name(4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCCN(S(=O)(=O)CC3CC3)CC2)no1
InChIInChI=1S/C15H26N4O3S/c1-12-16-15(17-22-12)10-18(2)14-4-3-8-19(9-7-14)23(20,21)11-13-5-6-13/h13-14H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyFEQWQEUCKHNMKZ-AWEZNQCLSA-N
XLogP1.40
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The IUPAC name of (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (CID 124728800) is (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.
What is the SMILES notation for (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The canonical SMILES for (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is Cc1nc(CN(C)[C@H]2CCCN(S(=O)(=O)CC3CC3)CC2)no1.
What is the InChIKey of (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The InChIKey is FEQWQEUCKHNMKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-12-16-15(17-22-12)10-18(2)14-4-3-8-19(9-7-14)23(20,21)11-13-5-6-13/h13-14H,3-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
(4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine has a molecular weight of 342.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(cyclopropylmethylsulfonyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is sourced from PubChem (CID 124728800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).