N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C30H38ClN5O2S — CID 15941663

IUPACN-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C30H38ClN5O2S/c1-21-17-27(31)34-23(3)28(21)29(37)32-13-9-22(2)35-14-10-26(11-15-35)36(19-25-12-16-39-20-25)30(38)33-18-24-7-5-4-6-8-24/h4-8,12,16-17,20,22,26H,9-11,13-15,18-19H2,1-3H3,(H,32,37)(H,33,38)
InChIKeyFRHQEUJNKSSMOC-UHFFFAOYSA-N
MW568.19 g/mol
LogP5.80
Rot. Bonds10

About N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 15941663) has the molecular formula C30H38ClN5O2S and a molecular weight of 568.19 g/mol. Its IUPAC name is N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
PubChem CID15941663
Molecular FormulaC30H38ClN5O2S
Molecular Weight568.19 g/mol
Exact Mass567.24
IUPAC NameN-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C30H38ClN5O2S/c1-21-17-27(31)34-23(3)28(21)29(37)32-13-9-22(2)35-14-10-26(11-15-35)36(19-25-12-16-39-20-25)30(38)33-18-24-7-5-4-6-8-24/h4-8,12,16-17,20,22,26H,9-11,13-15,18-19H2,1-3H3,(H,32,37)(H,33,38)
InChIKeyFRHQEUJNKSSMOC-UHFFFAOYSA-N
XLogP5.80
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.19
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 15941663) is N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is FRHQEUJNKSSMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2S/c1-21-17-27(31)34-23(3)28(21)29(37)32-13-9-22(2)35-14-10-26(11-15-35)36(19-25-12-16-39-20-25)30(38)33-18-24-7-5-4-6-8-24/h4-8,12,16-17,20,22,26H,9-11,13-15,18-19H2,1-3H3,(H,32,37)(H,33,38).
What are the key properties of N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 568.19 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[benzylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 15941663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).