1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide

C34H45N5O6S2 — CID 143897609

About 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide

1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide (PubChem CID 143897609) has the molecular formula C34H45N5O6S2 and a molecular weight of 683.90 g/mol. Its IUPAC name is 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide.

Molecular Properties

• Compound Name: 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide
• PubChem CID: 143897609
• Molecular Formula: C34H45N5O6S2
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.28
• IUPAC Name: 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide
• SMILES: CCCCC/C=C\C1CC1C(=O)NOC1CC1.NC(=O)C1CCCN1C(=O)CNc1ccccc1.O=S.O=c1[nH]c2ccccc2s1
• InChI: InChI=1S/C14H23NO2.C13H17N3O2.C7H5NOS.OS/c1-2-3-4-5-6-7-11-10-13(11)14(16)15-17-12-8-9-12;14-13(18)11-7-4-8-16(11)12(17)9-15-10-5-2-1-3-6-10;9-7-8-5-3-1-2-4-6(5)10-7;1-2/h6-7,11-13H,2-5,8-10H2,1H3,(H,15,16);1-3,5-6,11,15H,4,7-9H2,(H2,14,18);1-4H,(H,8,9);/b7-6-
• InChIKey: PSMICZKUKHLKKN-YYFHNNNUSA-N
• XLogP: 4.80
• TPSA: 163.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide?

The IUPAC name of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide (CID 143897609) is 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide.

What is the SMILES notation for 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide?

The canonical SMILES for 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide is CCCCC/C=C\C1CC1C(=O)NOC1CC1.NC(=O)C1CCCN1C(=O)CNc1ccccc1.O=S.O=c1[nH]c2ccccc2s1.

What is the InChIKey of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide?

The InChIKey is PSMICZKUKHLKKN-YYFHNNNUSA-N. The full InChI is InChI=1S/C14H23NO2.C13H17N3O2.C7H5NOS.OS/c1-2-3-4-5-6-7-11-10-13(11)14(16)15-17-12-8-9-12;14-13(18)11-7-4-8-16(11)12(17)9-15-10-5-2-1-3-6-10;9-7-8-5-3-1-2-4-6(5)10-7;1-2/h6-7,11-13H,2-5,8-10H2,1H3,(H,15,16);1-3,5-6,11,15H,4,7-9H2,(H2,14,18);1-4H,(H,8,9);/b7-6-;;;.

What are the key properties of 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide?

1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide has a molecular weight of 683.90 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide is sourced from PubChem (CID 143897609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).