2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride

C18H26ClN3O2S — CID 120655618

IUPAC2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-12(2)20-17(22)11-24-16-6-4-3-5-15(16)18(23)21-9-13-7-19-8-14(13)10-21;/h3-6,12-14,19H,7-11H2,1-2H3,(H,20,22);1H/t13-,14+;
InChIKeyLLEAWJLHGKJEOI-KAECKJJSSA-N
MW383.95 g/mol
LogP2.02
Rot. Bonds5

About 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride

2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride (PubChem CID 120655618) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
PubChem CID120655618
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC Name2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-12(2)20-17(22)11-24-16-6-4-3-5-15(16)18(23)21-9-13-7-19-8-14(13)10-21;/h3-6,12-14,19H,7-11H2,1-2H3,(H,20,22);1H/t13-,14+;
InChIKeyLLEAWJLHGKJEOI-KAECKJJSSA-N
XLogP2.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride with MolForge

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Related Compounds

2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119355001
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450087
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 119622094
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-propan-2-yl-2-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 7974875
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098
N-(2-amino-2-oxoethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9295788
N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
CID 119430064

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
The IUPAC name of 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride (CID 120655618) is 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
The canonical SMILES for 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride is CC(C)NC(=O)CSc1ccccc1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
The InChIKey is LLEAWJLHGKJEOI-KAECKJJSSA-N. The full InChI is InChI=1S/C18H25N3O2S.ClH/c1-12(2)20-17(22)11-24-16-6-4-3-5-15(16)18(23)21-9-13-7-19-8-14(13)10-21;/h3-6,12-14,19H,7-11H2,1-2H3,(H,20,22);1H/t13-,14+;.
What are the key properties of 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride has a molecular weight of 383.95 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride is sourced from PubChem (CID 120655618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).