6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane

C40H56ClN5O3S — CID 142442716

IUPAC6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane
SMILESCC(NC(=O)CCc1nc2ccc(Cl)cc2s1)C1CCCC1.CCC.NC=O.NCCCCCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H24N2O.C17H21ClN2OS.C3H8.CH3NO/c20-15-9-3-8-14-18(22)21-19(16-10-4-1-5-11-16)17-12-6-2-7-13-17;1-11(12-4-2-3-5-12)19-16(21)8-9-17-20-14-7-6-13(18)10-15(14)22-17;1-3-2;2-1-3/h1-2,4-7,10-13,19H,3,8-9,14-15,20H2,(H,21,22);6-7,10-12H,2-5,8-9H2,1H3,(H,19,21);3H2,1-2H3;1H,(H2,2,3)
InChIKeyGIFIXFCHSJAHAL-UHFFFAOYSA-N
MW722.44 g/mol
LogP8.51
Rot. Bonds13

About 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane

6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane (PubChem CID 142442716) has the molecular formula C40H56ClN5O3S and a molecular weight of 722.44 g/mol. Its IUPAC name is 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane.

Molecular Properties

Compound Name6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane
PubChem CID142442716
Molecular FormulaC40H56ClN5O3S
Molecular Weight722.44 g/mol
Exact Mass721.38
IUPAC Name6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane
SMILESCC(NC(=O)CCc1nc2ccc(Cl)cc2s1)C1CCCC1.CCC.NC=O.NCCCCCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H24N2O.C17H21ClN2OS.C3H8.CH3NO/c20-15-9-3-8-14-18(22)21-19(16-10-4-1-5-11-16)17-12-6-2-7-13-17;1-11(12-4-2-3-5-12)19-16(21)8-9-17-20-14-7-6-13(18)10-15(14)22-17;1-3-2;2-1-3/h1-2,4-7,10-13,19H,3,8-9,14-15,20H2,(H,21,22);6-7,10-12H,2-5,8-9H2,1H3,(H,19,21);3H2,1-2H3;1H,(H2,2,3)
InChIKeyGIFIXFCHSJAHAL-UHFFFAOYSA-N
XLogP8.51
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.44
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane?
The IUPAC name of 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane (CID 142442716) is 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane.
What is the SMILES notation for 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane?
The canonical SMILES for 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane is CC(NC(=O)CCc1nc2ccc(Cl)cc2s1)C1CCCC1.CCC.NC=O.NCCCCCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane?
The InChIKey is GIFIXFCHSJAHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O.C17H21ClN2OS.C3H8.CH3NO/c20-15-9-3-8-14-18(22)21-19(16-10-4-1-5-11-16)17-12-6-2-7-13-17;1-11(12-4-2-3-5-12)19-16(21)8-9-17-20-14-7-6-13(18)10-15(14)22-17;1-3-2;2-1-3/h1-2,4-7,10-13,19H,3,8-9,14-15,20H2,(H,21,22);6-7,10-12H,2-5,8-9H2,1H3,(H,19,21);3H2,1-2H3;1H,(H2,2,3).
What are the key properties of 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane?
6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane has a molecular weight of 722.44 g/mol, XLogP of 8.51, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-benzhydrylhexanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(1-cyclopentylethyl)propanamide;formamide;propane is sourced from PubChem (CID 142442716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).