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

C12H21N3S2 — CID 62413635

IUPACN-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nc(CN2CCCSCC2)cs1
InChIInChI=1S/C12H21N3S2/c1-2-13-8-12-14-11(10-17-12)9-15-4-3-6-16-7-5-15/h10,13H,2-9H2,1H3
InChIKeyINMAUPSCHNKHDL-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.19
Rot. Bonds5

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

N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 62413635) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID62413635
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC NameN-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nc(CN2CCCSCC2)cs1
InChIInChI=1S/C12H21N3S2/c1-2-13-8-12-14-11(10-17-12)9-15-4-3-6-16-7-5-15/h10,13H,2-9H2,1H3
InChIKeyINMAUPSCHNKHDL-UHFFFAOYSA-N
XLogP2.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(azocan-1-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62417685
N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62413800
2-methyl-N-[[4-(thiomorpholin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62418455
N-[[4-(1,4-oxazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62974846
N-[[4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 62411427
N-[[4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 107395568
N-[[4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 102745994
N-[[4-[(2-methylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 55070265
N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62439479
2-methyl-N-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 103503363
N-[[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 102967937
2,2-dimethyl-N-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 110368584

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 62413635) is N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine is CCNCc1nc(CN2CCCSCC2)cs1.
What is the InChIKey of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is INMAUPSCHNKHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-2-13-8-12-14-11(10-17-12)9-15-4-3-6-16-7-5-15/h10,13H,2-9H2,1H3.
What are the key properties of N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine?
N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 271.45 g/mol, XLogP of 2.19, 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]ethanamine is sourced from PubChem (CID 62413635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).