3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C20H32N4O3S — CID 55467114

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCN(CC(=O)N3CCCCCC3)CC1)CS2
InChIInChI=1S/C20H32N4O3S/c1-20-7-6-17(25)24(20)16(15-28-20)19(27)23-12-10-21(11-13-23)14-18(26)22-8-4-2-3-5-9-22/h16H,2-15H2,1H3
InChIKeyMDNGPTNVKPVYGY-UHFFFAOYSA-N
MW408.57 g/mol
LogP0.99
Rot. Bonds3

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 55467114) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID55467114
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCN(CC(=O)N3CCCCCC3)CC1)CS2
InChIInChI=1S/C20H32N4O3S/c1-20-7-6-17(25)24(20)16(15-28-20)19(27)23-12-10-21(11-13-23)14-18(26)22-8-4-2-3-5-9-22/h16H,2-15H2,1H3
InChIKeyMDNGPTNVKPVYGY-UHFFFAOYSA-N
XLogP0.99
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 55467114) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is CC12CCC(=O)N1C(C(=O)N1CCN(CC(=O)N3CCCCCC3)CC1)CS2.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is MDNGPTNVKPVYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-20-7-6-17(25)24(20)16(15-28-20)19(27)23-12-10-21(11-13-23)14-18(26)22-8-4-2-3-5-9-22/h16H,2-15H2,1H3.
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 408.57 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 55467114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).