[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

C20H24N4O4S2 — CID 55929893

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccn2Cc2cccs2)CC1
InChIInChI=1S/C20H24N4O4S2/c1-15-19(16(2)28-21-15)30(26,27)24-10-5-9-22(11-12-24)20(25)18-7-3-8-23(18)14-17-6-4-13-29-17/h3-4,6-8,13H,5,9-12,14H2,1-2H3
InChIKeyCGCBZMIKOUNPCC-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.74
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (PubChem CID 55929893) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
PubChem CID55929893
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccn2Cc2cccs2)CC1
InChIInChI=1S/C20H24N4O4S2/c1-15-19(16(2)28-21-15)30(26,27)24-10-5-9-22(11-12-24)20(25)18-7-3-8-23(18)14-17-6-4-13-29-17/h3-4,6-8,13H,5,9-12,14H2,1-2H3
InChIKeyCGCBZMIKOUNPCC-UHFFFAOYSA-N
XLogP2.74
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone with MolForge

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Related Compounds

3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46404584
N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55940011
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 55928780
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(thiadiazol-5-yl)methanone
CID 128936423
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797691
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 41362332

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (CID 55929893) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccn2Cc2cccs2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The InChIKey is CGCBZMIKOUNPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-15-19(16(2)28-21-15)30(26,27)24-10-5-9-22(11-12-24)20(25)18-7-3-8-23(18)14-17-6-4-13-29-17/h3-4,6-8,13H,5,9-12,14H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone has a molecular weight of 448.57 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 55929893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).