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

C31H34N4O2S — CID 5274776

IUPACN-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CCCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(23-8-2-1-3-9-23)34-31-33-27-15-14-25(18-28(27)38-31)30(37)35-16-6-11-26(20-35)32-19-21-12-13-22-7-4-5-10-24(22)17-21/h4-5,7,10,12-15,17-18,23,26,32H,1-3,6,8-9,11,16,19-20H2,(H,33,34,36)
InChIKeyLDZJYSFVYNCVIH-UHFFFAOYSA-N
MW526.71 g/mol
LogP6.36
Rot. Bonds6

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

N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 5274776) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID5274776
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC NameN-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CCCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(23-8-2-1-3-9-23)34-31-33-27-15-14-25(18-28(27)38-31)30(37)35-16-6-11-26(20-35)32-19-21-12-13-22-7-4-5-10-24(22)17-21/h4-5,7,10,12-15,17-18,23,26,32H,1-3,6,8-9,11,16,19-20H2,(H,33,34,36)
InChIKeyLDZJYSFVYNCVIH-UHFFFAOYSA-N
XLogP6.36
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.36
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)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 5274776) is N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1nc2ccc(C(=O)N3CCCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1.
What is the InChIKey of N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is LDZJYSFVYNCVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S/c36-29(23-8-2-1-3-9-23)34-31-33-27-15-14-25(18-28(27)38-31)30(37)35-16-6-11-26(20-35)32-19-21-12-13-22-7-4-5-10-24(22)17-21/h4-5,7,10,12-15,17-18,23,26,32H,1-3,6,8-9,11,16,19-20H2,(H,33,34,36).
What are the key properties of N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[6-[3-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 526.71 g/mol, XLogP of 6.36, 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)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 5274776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).