N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide

C32H40N6O2S2 — CID 166959540

IUPACN-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(C)(C#N)CC3)nc2-c2cccc(C#N)c2)cc(COCS(C)(C)C(C)(C)C)n1
InChIInChI=1S/C32H40N6O2S2/c1-22-15-25(17-26(35-22)19-40-21-42(6,7)31(2,3)4)28-27(24-10-8-9-23(16-24)18-33)36-29(41-28)37-30(39)38-13-11-32(5,20-34)12-14-38/h8-10,15-17H,11-14,19,21H2,1-7H3,(H,36,37,39)
InChIKeyCIPUQKRLOXLQDT-UHFFFAOYSA-N
MW604.85 g/mol
LogP7.55
Rot. Bonds7

About N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide

N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide (PubChem CID 166959540) has the molecular formula C32H40N6O2S2 and a molecular weight of 604.85 g/mol. Its IUPAC name is N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide
PubChem CID166959540
Molecular FormulaC32H40N6O2S2
Molecular Weight604.85 g/mol
Exact Mass604.27
IUPAC NameN-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(C)(C#N)CC3)nc2-c2cccc(C#N)c2)cc(COCS(C)(C)C(C)(C)C)n1
InChIInChI=1S/C32H40N6O2S2/c1-22-15-25(17-26(35-22)19-40-21-42(6,7)31(2,3)4)28-27(24-10-8-9-23(16-24)18-33)36-29(41-28)37-30(39)38-13-11-32(5,20-34)12-14-38/h8-10,15-17H,11-14,19,21H2,1-7H3,(H,36,37,39)
InChIKeyCIPUQKRLOXLQDT-UHFFFAOYSA-N
XLogP7.55
TPSA114.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.85
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide (CID 166959540) is N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCC(C)(C#N)CC3)nc2-c2cccc(C#N)c2)cc(COCS(C)(C)C(C)(C)C)n1.
What is the InChIKey of N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide?
The InChIKey is CIPUQKRLOXLQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2S2/c1-22-15-25(17-26(35-22)19-40-21-42(6,7)31(2,3)4)28-27(24-10-8-9-23(16-24)18-33)36-29(41-28)37-30(39)38-13-11-32(5,20-34)12-14-38/h8-10,15-17H,11-14,19,21H2,1-7H3,(H,36,37,39).
What are the key properties of N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide?
N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide has a molecular weight of 604.85 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxymethyl]-6-methyl-4-pyridinyl]-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-cyano-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 166959540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).