N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

C24H37N5O4S — CID 142544990

About N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (PubChem CID 142544990) has the molecular formula C24H37N5O4S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
• PubChem CID: 142544990
• Molecular Formula: C24H37N5O4S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.26
• IUPAC Name: N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
• SMILES: Cc1ccc([C@@H](C)NC=O)cc1.N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.[H][H]
• InChI: InChI=1S/C14H22N4O3S.C10H13NO.H2/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;1-8-3-5-10(6-4-8)9(2)11-7-12;/h12-13H,1-7,9-11H2;3-7,9H,1-2H3,(H,11,12);1H/t13-;9-;/m01./s1
• InChIKey: IMPUWYUHJRYBQS-ZJYZXCMUSA-N
• XLogP: 2.07
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

The IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (CID 142544990) is N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.

What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

The canonical SMILES for N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is Cc1ccc([C@@H](C)NC=O)cc1.N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.[H][H].

What is the InChIKey of N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

The InChIKey is IMPUWYUHJRYBQS-ZJYZXCMUSA-N. The full InChI is InChI=1S/C14H22N4O3S.C10H13NO.H2/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;1-8-3-5-10(6-4-8)9(2)11-7-12;/h12-13H,1-7,9-11H2;3-7,9H,1-2H3,(H,11,12);1H/t13-;9-;/m01./s1.

What are the key properties of N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile has a molecular weight of 491.66 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 142544990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).