[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

C14H21NO4S — CID 56912060

IUPAC[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCC(O)(CO)CC2)s1
InChIInChI=1S/C14H21NO4S/c1-19-9-11-3-4-12(20-11)13(17)15-7-2-5-14(18,10-16)6-8-15/h3-4,16,18H,2,5-10H2,1H3
InChIKeyZDAIKNSRSJWRMO-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.24
Rot. Bonds4

About [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 56912060) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID56912060
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCC(O)(CO)CC2)s1
InChIInChI=1S/C14H21NO4S/c1-19-9-11-3-4-12(20-11)13(17)15-7-2-5-14(18,10-16)6-8-15/h3-4,16,18H,2,5-10H2,1H3
InChIKeyZDAIKNSRSJWRMO-UHFFFAOYSA-N
XLogP1.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R*,4S*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3,4-dimethylpiperidin-4-ol
CID 70719146
1-Acetyl-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1,4-diazepan-6-ol
CID 74241719
(3-Ethyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)methanol
CID 72926475
4-(Hydroxymethyl)-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}piperidin-4-ol
CID 56745163
Azepan-1-yl-[5-(methoxymethyl)thiophen-3-yl]methanone
CID 42644351
((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}pyrrolidin-3-yl)methanol
CID 70706778
{(3R*,4R*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 70716387
1-{[5-(Methoxymethyl)-2-thienyl]carbonyl}-3-(3-methoxypropyl)piperidine
CID 70726454
(3R*,4R*)-4-ethyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidine-3,4-diol
CID 70777233
(3S*,4S*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-propyl-3-pyrrolidinecarboxylic acid
CID 72839550
(3R*,4R*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3,4-dimethyl-3-pyrrolidinol
CID 72843109
(4S)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3,3,4-trimethyl-4-piperidinol
CID 72860221

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 56912060) is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccc(C(=O)N2CCCC(O)(CO)CC2)s1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is ZDAIKNSRSJWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-19-9-11-3-4-12(20-11)13(17)15-7-2-5-14(18,10-16)6-8-15/h3-4,16,18H,2,5-10H2,1H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 299.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 56912060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).