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

C20H30N4O5S — CID 171148882

IUPAC1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea
SMILESCOCCCN1C(=O)C2CC(NC(=O)NCCc3ccccc3)CN2CCS1(=O)=O
InChIInChI=1S/C20H30N4O5S/c1-29-12-5-10-24-19(25)18-14-17(15-23(18)11-13-30(24,27)28)22-20(26)21-9-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H2,21,22,26)
InChIKeyIPGFSHCQUIYMEZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP0.18
Rot. Bonds8

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

1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea (PubChem CID 171148882) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea
PubChem CID171148882
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea
SMILESCOCCCN1C(=O)C2CC(NC(=O)NCCc3ccccc3)CN2CCS1(=O)=O
InChIInChI=1S/C20H30N4O5S/c1-29-12-5-10-24-19(25)18-14-17(15-23(18)11-13-30(24,27)28)22-20(26)21-9-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H2,21,22,26)
InChIKeyIPGFSHCQUIYMEZ-UHFFFAOYSA-N
XLogP0.18
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
1-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 94796717
4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid
CID 61465139
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 7215297
1-[2-(4-methoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)urea
CID 11493037
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
1-(3-methylcyclohexyl)-3-(2-phenylethyl)urea
CID 47186131
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
N-(3-methoxypropyl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidine-4-carboxamide
CID 55909398
1-[(3R)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 95985030
1-(3-hydroxycyclohexyl)-3-(2-phenylethyl)urea
CID 71786227

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea (CID 171148882) is 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea is COCCCN1C(=O)C2CC(NC(=O)NCCc3ccccc3)CN2CCS1(=O)=O.
What is the InChIKey of 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea?
The InChIKey is IPGFSHCQUIYMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-29-12-5-10-24-19(25)18-14-17(15-23(18)11-13-30(24,27)28)22-20(26)21-9-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H2,21,22,26).
What are the key properties of 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea?
1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea has a molecular weight of 438.55 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 171148882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).