N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide

C14H24N4OS — CID 129432354

IUPACN'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide
SMILESCO[C@@H](C)c1nc(C/N=C(\N)N2CCCCCC2)cs1
InChIInChI=1S/C14H24N4OS/c1-11(19-2)13-17-12(10-20-13)9-16-14(15)18-7-5-3-4-6-8-18/h10-11H,3-9H2,1-2H3,(H2,15,16)/t11-/m0/s1
InChIKeyBFBVAWAYDUKILV-NSHDSACASA-N
MW296.44 g/mol
LogP2.54
Rot. Bonds4

About N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide

N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide (PubChem CID 129432354) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide
PubChem CID129432354
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC NameN'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide
SMILESCO[C@@H](C)c1nc(C/N=C(\N)N2CCCCCC2)cs1
InChIInChI=1S/C14H24N4OS/c1-11(19-2)13-17-12(10-20-13)9-16-14(15)18-7-5-3-4-6-8-18/h10-11H,3-9H2,1-2H3,(H2,15,16)/t11-/m0/s1
InChIKeyBFBVAWAYDUKILV-NSHDSACASA-N
XLogP2.54
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-Fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454488
3-Ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109455490
3-Ethyl-2-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455802
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 47083301
1-(2-Methoxyethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 47083302
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 52501421
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 52501423
4-[(2-Methyl-1,4-oxazepan-4-yl)methyl]-1,3-thiazol-2-amine
CID 62989048
N-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-2-methoxyethanamine
CID 64438136
2-methoxy-N-[[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 64438468
N-methyl-1-[2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazol-4-yl]methanamine
CID 64439423
[2-(2-Methyl-1,4-oxazepan-4-yl)-1,3-thiazol-4-yl]methanamine
CID 64439424

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide (CID 129432354) is N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide is CO[C@@H](C)c1nc(C/N=C(\N)N2CCCCCC2)cs1.
What is the InChIKey of N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide?
The InChIKey is BFBVAWAYDUKILV-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N4OS/c1-11(19-2)13-17-12(10-20-13)9-16-14(15)18-7-5-3-4-6-8-18/h10-11H,3-9H2,1-2H3,(H2,15,16)/t11-/m0/s1.
What are the key properties of N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide?
N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide has a molecular weight of 296.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide is sourced from PubChem (CID 129432354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).