2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide

C14H22N4S — CID 107455502

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(C)ccnc1N1CCSC(C)(C)CC1
InChIInChI=1S/C14H22N4S/c1-10-4-6-17-13(11(10)12(15)16)18-7-5-14(2,3)19-9-8-18/h4,6H,5,7-9H2,1-3H3,(H3,15,16)
InChIKeyBTDIREZYHFBLML-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.40
Rot. Bonds2

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide (PubChem CID 107455502) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide
PubChem CID107455502
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(C)ccnc1N1CCSC(C)(C)CC1
InChIInChI=1S/C14H22N4S/c1-10-4-6-17-13(11(10)12(15)16)18-7-5-14(2,3)19-9-8-18/h4,6H,5,7-9H2,1-3H3,(H3,15,16)
InChIKeyBTDIREZYHFBLML-UHFFFAOYSA-N
XLogP2.40
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylpyridine-3-carboximidamide
CID 107392905
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpyridine-3-carboximidamide
CID 104958905
6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide
CID 107455450
3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide
CID 136905770
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
CID 107455172
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methylpyridine-3-carboximidamide
CID 102726609
4-methyl-2-[4-methyl-4-(methylamino)piperidin-1-yl]pyridine-3-carboxamide
CID 115305512
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
CID 107455465
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 107459593
4-methyl-1-(3-methylpyrazin-2-yl)piperidine-4-carboximidamide
CID 107162294
2-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyridine-3-carboximidamide
CID 81096579
2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidine-4-carboximidamide
CID 107550631

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide (CID 107455502) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide is [H]/N=C(\N)c1c(C)ccnc1N1CCSC(C)(C)CC1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide?
The InChIKey is BTDIREZYHFBLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-10-4-6-17-13(11(10)12(15)16)18-7-5-14(2,3)19-9-8-18/h4,6H,5,7-9H2,1-3H3,(H3,15,16).
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide has a molecular weight of 278.42 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide is sourced from PubChem (CID 107455502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).