[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone

C15H19N5OS — CID 138809548

IUPAC[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
SMILESCc1cc(N2CCCN(C(=O)c3nsnc3C)CC2)ccn1
InChIInChI=1S/C15H19N5OS/c1-11-10-13(4-5-16-11)19-6-3-7-20(9-8-19)15(21)14-12(2)17-22-18-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyRRQCIHYGIOCVOI-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.90
Rot. Bonds2

About [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone

[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone (PubChem CID 138809548) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
PubChem CID138809548
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
SMILESCc1cc(N2CCCN(C(=O)c3nsnc3C)CC2)ccn1
InChIInChI=1S/C15H19N5OS/c1-11-10-13(4-5-16-11)19-6-3-7-20(9-8-19)15(21)14-12(2)17-22-18-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyRRQCIHYGIOCVOI-UHFFFAOYSA-N
XLogP1.90
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 154567222
(3-hydroxyphenyl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 133464338
[(2R)-1-methylazepan-2-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97189052
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
CID 91775347
1-methyl-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70725845
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871
N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 122565554
pyrrolidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 10776780
4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
CID 30876977
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97148569
3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 70710470

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone (CID 138809548) is [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone is Cc1cc(N2CCCN(C(=O)c3nsnc3C)CC2)ccn1.
What is the InChIKey of [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is RRQCIHYGIOCVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-11-10-13(4-5-16-11)19-6-3-7-20(9-8-19)15(21)14-12(2)17-22-18-14/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone?
[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 317.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 138809548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).