N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C16H28N4OS — CID 118796187

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)NCc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C16H28N4OS/c1-16(2,3)13-12-22-15(18-13)10-17-14(21)11-20-7-5-6-19(4)8-9-20/h12H,5-11H2,1-4H3,(H,17,21)
InChIKeyIHONYPRWVANGKG-UHFFFAOYSA-N
MW324.49 g/mol
LogP1.69
Rot. Bonds4

About N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 118796187) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID118796187
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)NCc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C16H28N4OS/c1-16(2,3)13-12-22-15(18-13)10-17-14(21)11-20-7-5-6-19(4)8-9-20/h12H,5-11H2,1-4H3,(H,17,21)
InChIKeyIHONYPRWVANGKG-UHFFFAOYSA-N
XLogP1.69
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 118796187) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is CN1CCCN(CC(=O)NCc2nc(C(C)(C)C)cs2)CC1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is IHONYPRWVANGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-16(2,3)13-12-22-15(18-13)10-17-14(21)11-20-7-5-6-19(4)8-9-20/h12H,5-11H2,1-4H3,(H,17,21).
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 324.49 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 118796187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).