[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone

C19H26N4OS — CID 138383444

IUPAC[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCCc1cnc(C)nc1N1CCCN(C(=O)c2sccc2C)CC1
InChIInChI=1S/C19H26N4OS/c1-4-6-16-13-20-15(3)21-18(16)22-8-5-9-23(11-10-22)19(24)17-14(2)7-12-25-17/h7,12-13H,4-6,8-11H2,1-3H3
InChIKeyONSNAAKIYRXUHU-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.46
Rot. Bonds4

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

[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 138383444) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID138383444
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCCc1cnc(C)nc1N1CCCN(C(=O)c2sccc2C)CC1
InChIInChI=1S/C19H26N4OS/c1-4-6-16-13-20-15(3)21-18(16)22-8-5-9-23(11-10-22)19(24)17-14(2)7-12-25-17/h7,12-13H,4-6,8-11H2,1-3H3
InChIKeyONSNAAKIYRXUHU-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 138386158
(2,5-dimethylpyrazol-3-yl)-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 138387793
(3-methylthiophen-2-yl)-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methanone
CID 91818642
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138806075
3-(2-methyl-4-pyrrolidin-1-ylpyrimidin-5-yl)propan-1-amine
CID 83889648
4-benzyl-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 87050141
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31594710
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 80552627
1-[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 146083454
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone
CID 97468896

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone (CID 138383444) is [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone is CCCc1cnc(C)nc1N1CCCN(C(=O)c2sccc2C)CC1.
What is the InChIKey of [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is ONSNAAKIYRXUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-4-6-16-13-20-15(3)21-18(16)22-8-5-9-23(11-10-22)19(24)17-14(2)7-12-25-17/h7,12-13H,4-6,8-11H2,1-3H3.
What are the key properties of [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 358.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 138383444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).