N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide

C27H41N3O3S2 — CID 166008835

IUPACN-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(COC2CCCC2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H41N3O3S2/c1-17(2)21-12-19(16-33-20-10-8-9-11-20)13-22(18(3)4)23(21)14-24(31)30-35(28,32)25-15-29-26(34-25)27(5,6)7/h12-13,15,17-18,20H,8-11,14,16H2,1-7H3,(H2,28,30,31,32)
InChIKeyMLJBMZIEKRWUIO-UHFFFAOYSA-N
MW519.78 g/mol
LogP6.62
Rot. Bonds8

About N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 166008835) has the molecular formula C27H41N3O3S2 and a molecular weight of 519.78 g/mol. Its IUPAC name is N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID166008835
Molecular FormulaC27H41N3O3S2
Molecular Weight519.78 g/mol
Exact Mass519.26
IUPAC NameN-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(COC2CCCC2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H41N3O3S2/c1-17(2)21-12-19(16-33-20-10-8-9-11-20)13-22(18(3)4)23(21)14-24(31)30-35(28,32)25-15-29-26(34-25)27(5,6)7/h12-13,15,17-18,20H,8-11,14,16H2,1-7H3,(H2,28,30,31,32)
InChIKeyMLJBMZIEKRWUIO-UHFFFAOYSA-N
XLogP6.62
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.78
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 166008835) is N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(COC2CCCC2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is MLJBMZIEKRWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3S2/c1-17(2)21-12-19(16-33-20-10-8-9-11-20)13-22(18(3)4)23(21)14-24(31)30-35(28,32)25-15-29-26(34-25)27(5,6)7/h12-13,15,17-18,20H,8-11,14,16H2,1-7H3,(H2,28,30,31,32).
What are the key properties of N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 519.78 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 166008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).