1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one

C20H28N2O2S — CID 110806760

IUPAC1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C20H28N2O2S/c1-2-3-7-19(23)21-10-5-11-22(13-12-21)20(24)17-8-9-18-16(15-17)6-4-14-25-18/h8-9,15H,2-7,10-14H2,1H3
InChIKeyCPURFWKNFFVIAN-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one

1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110806760) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110806760
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C20H28N2O2S/c1-2-3-7-19(23)21-10-5-11-22(13-12-21)20(24)17-8-9-18-16(15-17)6-4-14-25-18/h8-9,15H,2-7,10-14H2,1H3
InChIKeyCPURFWKNFFVIAN-UHFFFAOYSA-N
XLogP3.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one with MolForge

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Related Compounds

ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110806174
3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809956
1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one
CID 110806698
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 110805699
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
3,4-dihydro-2H-thiochromen-6-yl-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 110814249
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one (CID 110806760) is 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is CPURFWKNFFVIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-2-3-7-19(23)21-10-5-11-22(13-12-21)20(24)17-8-9-18-16(15-17)6-4-14-25-18/h8-9,15H,2-7,10-14H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 360.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110806760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).