N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

C18H27N7OS — CID 126779312

IUPACN-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
SMILESCCc1nsc(N2CCCN(C(=O)NCc3cccc(N(C)C)n3)CC2)n1
InChIInChI=1S/C18H27N7OS/c1-4-15-21-18(27-22-15)25-10-6-9-24(11-12-25)17(26)19-13-14-7-5-8-16(20-14)23(2)3/h5,7-8H,4,6,9-13H2,1-3H3,(H,19,26)
InChIKeyIZUPUIOOSMHZSA-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.98
Rot. Bonds5

About N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide (PubChem CID 126779312) has the molecular formula C18H27N7OS and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
PubChem CID126779312
Molecular FormulaC18H27N7OS
Molecular Weight389.53 g/mol
Exact Mass389.20
IUPAC NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
SMILESCCc1nsc(N2CCCN(C(=O)NCc3cccc(N(C)C)n3)CC2)n1
InChIInChI=1S/C18H27N7OS/c1-4-15-21-18(27-22-15)25-10-6-9-24(11-12-25)17(26)19-13-14-7-5-8-16(20-14)23(2)3/h5,7-8H,4,6,9-13H2,1-3H3,(H,19,26)
InChIKeyIZUPUIOOSMHZSA-UHFFFAOYSA-N
XLogP1.98
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 71870648
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 127714121
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 71992611
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 136528915
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-[(2-imidazol-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 136529102
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 3961274

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide (CID 126779312) is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide is CCc1nsc(N2CCCN(C(=O)NCc3cccc(N(C)C)n3)CC2)n1.
What is the InChIKey of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is IZUPUIOOSMHZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7OS/c1-4-15-21-18(27-22-15)25-10-6-9-24(11-12-25)17(26)19-13-14-7-5-8-16(20-14)23(2)3/h5,7-8H,4,6,9-13H2,1-3H3,(H,19,26).
What are the key properties of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 389.53 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126779312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).