N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide

C29H32ClN3OS — CID 11699065

IUPACN-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide
SMILESCc1ncc(NC(=O)C2CCC2)cc1C1CCN(Cc2ccc(Sc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C29H32ClN3OS/c1-20-28(17-25(18-31-20)32-29(34)23-3-2-4-23)22-13-15-33(16-14-22)19-21-5-9-26(10-6-21)35-27-11-7-24(30)8-12-27/h5-12,17-18,22-23H,2-4,13-16,19H2,1H3,(H,32,34)
InChIKeyOAWUERLJRJLOTP-UHFFFAOYSA-N
MW506.12 g/mol
LogP7.31
Rot. Bonds7

About N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide

N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 11699065) has the molecular formula C29H32ClN3OS and a molecular weight of 506.12 g/mol. Its IUPAC name is N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide
PubChem CID11699065
Molecular FormulaC29H32ClN3OS
Molecular Weight506.12 g/mol
Exact Mass505.20
IUPAC NameN-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide
SMILESCc1ncc(NC(=O)C2CCC2)cc1C1CCN(Cc2ccc(Sc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C29H32ClN3OS/c1-20-28(17-25(18-31-20)32-29(34)23-3-2-4-23)22-13-15-33(16-14-22)19-21-5-9-26(10-6-21)35-27-11-7-24(30)8-12-27/h5-12,17-18,22-23H,2-4,13-16,19H2,1H3,(H,32,34)
InChIKeyOAWUERLJRJLOTP-UHFFFAOYSA-N
XLogP7.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.12
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide (CID 11699065) is N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide is Cc1ncc(NC(=O)C2CCC2)cc1C1CCN(Cc2ccc(Sc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide?
The InChIKey is OAWUERLJRJLOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3OS/c1-20-28(17-25(18-31-20)32-29(34)23-3-2-4-23)22-13-15-33(16-14-22)19-21-5-9-26(10-6-21)35-27-11-7-24(30)8-12-27/h5-12,17-18,22-23H,2-4,13-16,19H2,1H3,(H,32,34).
What are the key properties of N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide?
N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 506.12 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 11699065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).