N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

C17H30N4OS — CID 47073416

IUPACN-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCCC(C)(C)NC(=O)C(C)N1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C17H30N4OS/c1-6-17(4,5)19-15(22)14(3)20-8-7-9-21(11-10-20)16-18-13(2)12-23-16/h12,14H,6-11H2,1-5H3,(H,19,22)
InChIKeyJBIYGKWSZMMHSP-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.66
Rot. Bonds5

About N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 47073416) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID47073416
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC NameN-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCCC(C)(C)NC(=O)C(C)N1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C17H30N4OS/c1-6-17(4,5)19-15(22)14(3)20-8-7-9-21(11-10-20)16-18-13(2)12-23-16/h12,14H,6-11H2,1-5H3,(H,19,22)
InChIKeyJBIYGKWSZMMHSP-UHFFFAOYSA-N
XLogP2.66
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (CID 47073416) is N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is CCC(C)(C)NC(=O)C(C)N1CCCN(c2nc(C)cs2)CC1.
What is the InChIKey of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is JBIYGKWSZMMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-6-17(4,5)19-15(22)14(3)20-8-7-9-21(11-10-20)16-18-13(2)12-23-16/h12,14H,6-11H2,1-5H3,(H,19,22).
What are the key properties of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 338.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 47073416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).