N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide

C15H27N3O5S — CID 171148894

IUPACN-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide
SMILESCOCCCN1C(=O)C2CC(NC(=O)C(C)C)CN2CCS1(=O)=O
InChIInChI=1S/C15H27N3O5S/c1-11(2)14(19)16-12-9-13-15(20)18(5-4-7-23-3)24(21,22)8-6-17(13)10-12/h11-13H,4-10H2,1-3H3,(H,16,19)
InChIKeyQQFPHWXNJLDBLX-UHFFFAOYSA-N
MW361.46 g/mol
LogP-0.59
Rot. Bonds6

About N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide

N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide (PubChem CID 171148894) has the molecular formula C15H27N3O5S and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide
PubChem CID171148894
Molecular FormulaC15H27N3O5S
Molecular Weight361.46 g/mol
Exact Mass361.17
IUPAC NameN-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide
SMILESCOCCCN1C(=O)C2CC(NC(=O)C(C)C)CN2CCS1(=O)=O
InChIInChI=1S/C15H27N3O5S/c1-11(2)14(19)16-12-9-13-15(20)18(5-4-7-23-3)24(21,22)8-6-17(13)10-12/h11-13H,4-10H2,1-3H3,(H,16,19)
InChIKeyQQFPHWXNJLDBLX-UHFFFAOYSA-N
XLogP-0.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide?
The IUPAC name of N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide (CID 171148894) is N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide is COCCCN1C(=O)C2CC(NC(=O)C(C)C)CN2CCS1(=O)=O.
What is the InChIKey of N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide?
The InChIKey is QQFPHWXNJLDBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5S/c1-11(2)14(19)16-12-9-13-15(20)18(5-4-7-23-3)24(21,22)8-6-17(13)10-12/h11-13H,4-10H2,1-3H3,(H,16,19).
What are the key properties of N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide?
N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide has a molecular weight of 361.46 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-methylpropanamide is sourced from PubChem (CID 171148894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).