N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

C18H25N5O3S — CID 136528915

IUPACN-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
SMILESCCc1nsc(N2CCCN(C(=O)Nc3ccc(OC)c(OC)c3)CC2)n1
InChIInChI=1S/C18H25N5O3S/c1-4-16-20-18(27-21-16)23-9-5-8-22(10-11-23)17(24)19-13-6-7-14(25-2)15(12-13)26-3/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,24)
InChIKeySDMLIUKDDOGGRA-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.86
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide (PubChem CID 136528915) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
PubChem CID136528915
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC NameN-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
SMILESCCc1nsc(N2CCCN(C(=O)Nc3ccc(OC)c(OC)c3)CC2)n1
InChIInChI=1S/C18H25N5O3S/c1-4-16-20-18(27-21-16)23-9-5-8-22(10-11-23)17(24)19-13-6-7-14(25-2)15(12-13)26-3/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,24)
InChIKeySDMLIUKDDOGGRA-UHFFFAOYSA-N
XLogP2.86
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 71992611
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 136528933
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3927519
N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 42778676
4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3873509
N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986916
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide (CID 136528915) is N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide is CCc1nsc(N2CCCN(C(=O)Nc3ccc(OC)c(OC)c3)CC2)n1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is SDMLIUKDDOGGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-4-16-20-18(27-21-16)23-9-5-8-22(10-11-23)17(24)19-13-6-7-14(25-2)15(12-13)26-3/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 136528915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).