N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C30H32N4O2S — CID 5274773

IUPACN-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIInChI=1S/C30H32N4O2S/c35-28(22-7-2-1-3-8-22)33-30-32-26-13-12-24(17-27(26)37-30)29(36)34-15-14-25(19-34)31-18-20-10-11-21-6-4-5-9-23(21)16-20/h4-6,9-13,16-17,22,25,31H,1-3,7-8,14-15,18-19H2,(H,32,33,35)
InChIKeyAVNRQNCIDFQTAS-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.97
Rot. Bonds6

About N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 5274773) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID5274773
Molecular FormulaC30H32N4O2S
Molecular Weight512.68 g/mol
Exact Mass512.22
IUPAC NameN-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIInChI=1S/C30H32N4O2S/c35-28(22-7-2-1-3-8-22)33-30-32-26-13-12-24(17-27(26)37-30)29(36)34-15-14-25(19-34)31-18-20-10-11-21-6-4-5-9-23(21)16-20/h4-6,9-13,16-17,22,25,31H,1-3,7-8,14-15,18-19H2,(H,32,33,35)
InChIKeyAVNRQNCIDFQTAS-UHFFFAOYSA-N
XLogP5.97
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 5274773) is N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1.
What is the InChIKey of N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is AVNRQNCIDFQTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S/c35-28(22-7-2-1-3-8-22)33-30-32-26-13-12-24(17-27(26)37-30)29(36)34-15-14-25(19-34)31-18-20-10-11-21-6-4-5-9-23(21)16-20/h4-6,9-13,16-17,22,25,31H,1-3,7-8,14-15,18-19H2,(H,32,33,35).
What are the key properties of N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 512.68 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(naphthalen-2-ylmethylamino)pyrrolidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 5274773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).