azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone

C21H30N4O3S2 — CID 53114912

IUPACazepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)sc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H30N4O3S2/c1-15-19(21(26)24-10-6-4-5-7-11-24)29-20(22-15)17-14-18(16(2)23(17)3)30(27,28)25-12-8-9-13-25/h14H,4-13H2,1-3H3
InChIKeyGBKHUOQAHAUXQQ-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.57
Rot. Bonds4

About azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone

azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 53114912) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID53114912
Molecular FormulaC21H30N4O3S2
Molecular Weight450.63 g/mol
Exact Mass450.18
IUPAC Nameazepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)sc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H30N4O3S2/c1-15-19(21(26)24-10-6-4-5-7-11-24)29-20(22-15)17-14-18(16(2)23(17)3)30(27,28)25-12-8-9-13-25/h14H,4-13H2,1-3H3
InChIKeyGBKHUOQAHAUXQQ-UHFFFAOYSA-N
XLogP3.57
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 53031474
[2-[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 53031478
5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide
CID 53114923
[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 93061503
2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 53115028
1,2-dimethyl-N-(4-methylphenyl)-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114780
N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114727
N-(2-chlorophenyl)-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114781
[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53114974
N-(2,6-dimethylphenyl)-1,2-dimethyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114958
N-(4-methoxyphenyl)-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114725
5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide
CID 53114907

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 53114912) is azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone is Cc1nc(-c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)sc1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is GBKHUOQAHAUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-15-19(21(26)24-10-6-4-5-7-11-24)29-20(22-15)17-14-18(16(2)23(17)3)30(27,28)25-12-8-9-13-25/h14H,4-13H2,1-3H3.
What are the key properties of azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 450.63 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 53114912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).