N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine

C16H29N3S2 — CID 107459734

IUPACN-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1sc(N2CCSC(C)(C)CC2)nc1C
InChIInChI=1S/C16H29N3S2/c1-6-8-17-12(2)14-13(3)18-15(21-14)19-9-7-16(4,5)20-11-10-19/h12,17H,6-11H2,1-5H3
InChIKeyNGEGGCGRSVRVKA-UHFFFAOYSA-N
MW327.56 g/mol
LogP4.23
Rot. Bonds5

About N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine

N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine (PubChem CID 107459734) has the molecular formula C16H29N3S2 and a molecular weight of 327.56 g/mol. Its IUPAC name is N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
PubChem CID107459734
Molecular FormulaC16H29N3S2
Molecular Weight327.56 g/mol
Exact Mass327.18
IUPAC NameN-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1sc(N2CCSC(C)(C)CC2)nc1C
InChIInChI=1S/C16H29N3S2/c1-6-8-17-12(2)14-13(3)18-15(21-14)19-9-7-16(4,5)20-11-10-19/h12,17H,6-11H2,1-5H3
InChIKeyNGEGGCGRSVRVKA-UHFFFAOYSA-N
XLogP4.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 107459735
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 107459733
N-[1-[2-(2,2-dimethylmorpholin-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62750953
1-[2-(azocan-1-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 62750411
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872
N-[1-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62750048
1-[2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 63161416
N-ethyl-1-[2-(4-ethylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 55113434
N-methyl-1-[4-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine
CID 62752070
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107459866
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107459634
4-methyl-5-[1-(propylamino)ethyl]-1,3-thiazol-2-amine
CID 61295837

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine (CID 107459734) is N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1sc(N2CCSC(C)(C)CC2)nc1C.
What is the InChIKey of N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The InChIKey is NGEGGCGRSVRVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S2/c1-6-8-17-12(2)14-13(3)18-15(21-14)19-9-7-16(4,5)20-11-10-19/h12,17H,6-11H2,1-5H3.
What are the key properties of N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine has a molecular weight of 327.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 107459734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).