N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide

C34H40N6O5S — CID 123837182

IUPACN-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(OC2CCN(C(=O)c3ccc(/C(C)=N/C4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C34H40N6O5S/c1-24(37-28-12-16-39(17-13-28)23-26-6-4-25(21-35)5-7-26)27-8-10-31(36-22-27)34(41)40-18-14-29(15-19-40)45-33-11-9-30(44-2)20-32(33)38-46(3,42)43/h4-11,20,22,28-29,38H,12-19,23H2,1-3H3/b37-24+
InChIKeyNIKQHYKBJLHKFI-HWLOXFRGSA-N
MW644.80 g/mol
LogP4.49
Rot. Bonds10

About N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide

N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide (PubChem CID 123837182) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide
PubChem CID123837182
Molecular FormulaC34H40N6O5S
Molecular Weight644.80 g/mol
Exact Mass644.28
IUPAC NameN-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(OC2CCN(C(=O)c3ccc(/C(C)=N/C4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C34H40N6O5S/c1-24(37-28-12-16-39(17-13-28)23-26-6-4-25(21-35)5-7-26)27-8-10-31(36-22-27)34(41)40-18-14-29(15-19-40)45-33-11-9-30(44-2)20-32(33)38-46(3,42)43/h4-11,20,22,28-29,38H,12-19,23H2,1-3H3/b37-24+
InChIKeyNIKQHYKBJLHKFI-HWLOXFRGSA-N
XLogP4.49
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.80
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
CID 123992534
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-methoxy-2-(methylamino)phenoxy]piperidine-1-carbonyl]pyridine-3-carboxamide
CID 146676212
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710665
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710469
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 88583356
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710397
4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
CID 123649396
5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710305
N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 146676198
N-[4-(4-cyanophenoxy)cyclohexyl]-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710218
4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 152800337

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide (CID 123837182) is N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide is COc1ccc(OC2CCN(C(=O)c3ccc(/C(C)=N/C4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide?
The InChIKey is NIKQHYKBJLHKFI-HWLOXFRGSA-N. The full InChI is InChI=1S/C34H40N6O5S/c1-24(37-28-12-16-39(17-13-28)23-26-6-4-25(21-35)5-7-26)27-8-10-31(36-22-27)34(41)40-18-14-29(15-19-40)45-33-11-9-30(44-2)20-32(33)38-46(3,42)43/h4-11,20,22,28-29,38H,12-19,23H2,1-3H3/b37-24+.
What are the key properties of N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide?
N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide has a molecular weight of 644.80 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 123837182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).