(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone

C15H24N4O2S — CID 94083096

IUPAC(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H24N4O2S/c1-2-13-14(22-17-16-13)15(20)19-7-4-6-18(8-9-19)11-12-5-3-10-21-12/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyKZYCAVBLRKVPNV-LBPRGKRZSA-N
MW324.45 g/mol
LogP1.43
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone

(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 94083096) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID94083096
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H24N4O2S/c1-2-13-14(22-17-16-13)15(20)19-7-4-6-18(8-9-19)11-12-5-3-10-21-12/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyKZYCAVBLRKVPNV-LBPRGKRZSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 94083096) is (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone is CCc1nnsc1C(=O)N1CCCN(C[C@@H]2CCCO2)CC1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KZYCAVBLRKVPNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-2-13-14(22-17-16-13)15(20)19-7-4-6-18(8-9-19)11-12-5-3-10-21-12/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 324.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 94083096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).