N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide

C17H26N2O2S — CID 87007951

IUPACN-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCCCOCc1ccccc1CNC(=O)N1CCCSCC1
InChIInChI=1S/C17H26N2O2S/c1-2-10-21-14-16-7-4-3-6-15(16)13-18-17(20)19-8-5-11-22-12-9-19/h3-4,6-7H,2,5,8-14H2,1H3,(H,18,20)
InChIKeyOHVVOPYUWLBPCB-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.26
Rot. Bonds6

About N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide

N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 87007951) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID87007951
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCCCOCc1ccccc1CNC(=O)N1CCCSCC1
InChIInChI=1S/C17H26N2O2S/c1-2-10-21-14-16-7-4-3-6-15(16)13-18-17(20)19-8-5-11-22-12-9-19/h3-4,6-7H,2,5,8-14H2,1H3,(H,18,20)
InChIKeyOHVVOPYUWLBPCB-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
CID 81313280
3-(hydroxymethyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperidine-1-carboxamide
CID 87007993
1-[(1-hydroxycyclobutyl)methyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 111438310
2-hydroxy-N-[[2-(propoxymethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 110015310
N',3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111146039
2-amino-3-methoxy-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120986491
2-(cyclopropylmethylamino)-N-[[2-(propoxymethyl)phenyl]methyl]acetamide;hydrochloride
CID 119734225
1-(3-methoxypropyl)-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 86999004
N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302312
N-[[2-(propoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119937162
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 95641004

Frequently Asked Questions

What is the IUPAC name of N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide (CID 87007951) is N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide is CCCOCc1ccccc1CNC(=O)N1CCCSCC1.
What is the InChIKey of N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is OHVVOPYUWLBPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-2-10-21-14-16-7-4-3-6-15(16)13-18-17(20)19-8-5-11-22-12-9-19/h3-4,6-7H,2,5,8-14H2,1H3,(H,18,20).
What are the key properties of N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 87007951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).