N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide

C16H24N4O2S3 — CID 658075

IUPACN-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N
InChIInChI=1S/C16H24N4O2S3/c1-15(2,3)18-11(21)8-23-13-10(7-17)14(25-20-13)24-9-12(22)19-16(4,5)6/h8-9H2,1-6H3,(H,18,21)(H,19,22)
InChIKeyORLBHKOZQGSSJY-UHFFFAOYSA-N
MW400.60 g/mol
LogP3.03
Rot. Bonds6

About N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide

N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide (PubChem CID 658075) has the molecular formula C16H24N4O2S3 and a molecular weight of 400.60 g/mol. Its IUPAC name is N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide
PubChem CID658075
Molecular FormulaC16H24N4O2S3
Molecular Weight400.60 g/mol
Exact Mass400.11
IUPAC NameN-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N
InChIInChI=1S/C16H24N4O2S3/c1-15(2,3)18-11(21)8-23-13-10(7-17)14(25-20-13)24-9-12(22)19-16(4,5)6/h8-9H2,1-6H3,(H,18,21)(H,19,22)
InChIKeyORLBHKOZQGSSJY-UHFFFAOYSA-N
XLogP3.03
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide (CID 658075) is N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N.
What is the InChIKey of N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide?
The InChIKey is ORLBHKOZQGSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S3/c1-15(2,3)18-11(21)8-23-13-10(7-17)14(25-20-13)24-9-12(22)19-16(4,5)6/h8-9H2,1-6H3,(H,18,21)(H,19,22).
What are the key properties of N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide has a molecular weight of 400.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 658075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).