N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine

C13H23N3S2 — CID 62413800

IUPACN-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN2CCCSCC2)cs1
InChIInChI=1S/C13H23N3S2/c1-11(2)14-8-13-15-12(10-18-13)9-16-4-3-6-17-7-5-16/h10-11,14H,3-9H2,1-2H3
InChIKeyHRNMLXUVBOFZKM-UHFFFAOYSA-N
MW285.48 g/mol
LogP2.58
Rot. Bonds5

About N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine

N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine (PubChem CID 62413800) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
PubChem CID62413800
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC NameN-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN2CCCSCC2)cs1
InChIInChI=1S/C13H23N3S2/c1-11(2)14-8-13-15-12(10-18-13)9-16-4-3-6-17-7-5-16/h10-11,14H,3-9H2,1-2H3
InChIKeyHRNMLXUVBOFZKM-UHFFFAOYSA-N
XLogP2.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62413635
2-methyl-N-[[4-(thiomorpholin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62418455
N-[[4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 106589398
N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 79164532
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 62544830
N-[[4-(azocan-1-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62417685
N-[[4-[(2,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 55069860
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 82752697
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62432430
2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine
CID 106905365
1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propan-2-amine
CID 82044404
1-(azepan-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 56714130

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine (CID 62413800) is N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nc(CN2CCCSCC2)cs1.
What is the InChIKey of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
The InChIKey is HRNMLXUVBOFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-11(2)14-8-13-15-12(10-18-13)9-16-4-3-6-17-7-5-16/h10-11,14H,3-9H2,1-2H3.
What are the key properties of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine has a molecular weight of 285.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62413800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).