N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide

C16H24N2O2S — CID 107458389

IUPACN-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide
SMILESCC(O)c1ccc(NC(=O)N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C16H24N2O2S/c1-12(19)13-4-6-14(7-5-13)17-15(20)18-9-8-16(2,3)21-11-10-18/h4-7,12,19H,8-11H2,1-3H3,(H,17,20)
InChIKeyQFOFHIBQGWOJMA-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.49
Rot. Bonds2

About N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide

N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide (PubChem CID 107458389) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide
PubChem CID107458389
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide
SMILESCC(O)c1ccc(NC(=O)N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C16H24N2O2S/c1-12(19)13-4-6-14(7-5-13)17-15(20)18-9-8-16(2,3)21-11-10-18/h4-7,12,19H,8-11H2,1-3H3,(H,17,20)
InChIKeyQFOFHIBQGWOJMA-UHFFFAOYSA-N
XLogP3.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
CID 107457256
N-[4-(1-hydroxyethyl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 61341797
N-[4-(1-hydroxyethyl)phenyl]-2,2-dimethylmorpholine-4-carboxamide
CID 61339795
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 107457208
N-[4-(1-hydroxyethyl)phenyl]-4-methylazepane-1-carboxamide
CID 63627417
N-(4-propan-2-ylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3789678
N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide
CID 107453563
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
N-[4-(1-hydroxyethyl)phenyl]-3-methoxypyrrolidine-1-carboxamide
CID 103537365
N-[4-(1-hydroxyethyl)phenyl]-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 64599250
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
N-[4-[1-(methylamino)ethyl]phenyl]pyrrolidine-1-carboxamide
CID 61339985

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide (CID 107458389) is N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide is CC(O)c1ccc(NC(=O)N2CCSC(C)(C)CC2)cc1.
What is the InChIKey of N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide?
The InChIKey is QFOFHIBQGWOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(19)13-4-6-14(7-5-13)17-15(20)18-9-8-16(2,3)21-11-10-18/h4-7,12,19H,8-11H2,1-3H3,(H,17,20).
What are the key properties of N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide?
N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 107458389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).