N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C31H34N4O2S — CID 5274774

IUPACN-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)CC3)cc2s1)C1CCCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(23-7-2-1-3-8-23)34-31-33-27-13-12-25(19-28(27)38-31)30(37)35-16-14-26(15-17-35)32-20-21-10-11-22-6-4-5-9-24(22)18-21/h4-6,9-13,18-19,23,26,32H,1-3,7-8,14-17,20H2,(H,33,34,36)
InChIKeyLQNHDSJHURVIKP-UHFFFAOYSA-N
MW526.71 g/mol
LogP6.36
Rot. Bonds6

About N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 5274774) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID5274774
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC NameN-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)CC3)cc2s1)C1CCCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(23-7-2-1-3-8-23)34-31-33-27-13-12-25(19-28(27)38-31)30(37)35-16-14-26(15-17-35)32-20-21-10-11-22-6-4-5-9-24(22)18-21/h4-6,9-13,18-19,23,26,32H,1-3,7-8,14-17,20H2,(H,33,34,36)
InChIKeyLQNHDSJHURVIKP-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-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 5274774) is N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)CC3)cc2s1)C1CCCCC1.
What is the InChIKey of N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is LQNHDSJHURVIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S/c36-29(23-7-2-1-3-8-23)34-31-33-27-13-12-25(19-28(27)38-31)30(37)35-16-14-26(15-17-35)32-20-21-10-11-22-6-4-5-9-24(22)18-21/h4-6,9-13,18-19,23,26,32H,1-3,7-8,14-17,20H2,(H,33,34,36).
What are the key properties of N-[6-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[6-[4-(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-[4-(naphthalen-2-ylmethylamino)piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 5274774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).