N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide

C20H29N5O3S — CID 55603131

IUPACN,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H29N5O3S/c1-3-24(4-2)19(27)15-23-10-6-11-25(13-12-23)18(26)9-8-17-21-20(22-28-17)16-7-5-14-29-16/h5,7,14H,3-4,6,8-13,15H2,1-2H3
InChIKeyNSCSCACTIQLNKI-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.13
Rot. Bonds8

About N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55603131) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55603131
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H29N5O3S/c1-3-24(4-2)19(27)15-23-10-6-11-25(13-12-23)18(26)9-8-17-21-20(22-28-17)16-7-5-14-29-16/h5,7,14H,3-4,6,8-13,15H2,1-2H3
InChIKeyNSCSCACTIQLNKI-UHFFFAOYSA-N
XLogP2.13
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 30898730
1-(3-methylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18105333
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
4-methyl-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]pentan-1-one
CID 55446960
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107563
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107565
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9089198
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18143113
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 119516889
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967237
N,N-diethyl-2-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]acetamide
CID 55685644

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide (CID 55603131) is N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)CCc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is NSCSCACTIQLNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-3-24(4-2)19(27)15-23-10-6-11-25(13-12-23)18(26)9-8-17-21-20(22-28-17)16-7-5-14-29-16/h5,7,14H,3-4,6,8-13,15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55603131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).