(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C20H25N3O2S — CID 110816823

IUPAC(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)Sc1ccc(C(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-15(2)26-18-6-4-16(5-7-18)19(24)22-10-3-11-23(13-12-22)20(25)17-8-9-21-14-17/h4-9,14-15,21H,3,10-13H2,1-2H3
InChIKeyUGPCPTBYVVHESV-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.50
Rot. Bonds4

About (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816823) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816823
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)Sc1ccc(C(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-15(2)26-18-6-4-16(5-7-18)19(24)22-10-3-11-23(13-12-22)20(25)17-8-9-21-14-17/h4-9,14-15,21H,3,10-13H2,1-2H3
InChIKeyUGPCPTBYVVHESV-UHFFFAOYSA-N
XLogP3.50
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806065
[4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816688
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
CID 110812714
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110801488
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
[4-(dimethylamino)phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814773
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137336165

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816823) is (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is CC(C)Sc1ccc(C(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)cc1.
What is the InChIKey of (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UGPCPTBYVVHESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15(2)26-18-6-4-16(5-7-18)19(24)22-10-3-11-23(13-12-22)20(25)17-8-9-21-14-17/h4-9,14-15,21H,3,10-13H2,1-2H3.
What are the key properties of (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 371.51 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).