1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol

C14H23NOS — CID 65151349

IUPAC1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol
SMILESCC(C)N1CCCC(O)(Cc2ccsc2)CC1
InChIInChI=1S/C14H23NOS/c1-12(2)15-7-3-5-14(16,6-8-15)10-13-4-9-17-11-13/h4,9,11-12,16H,3,5-8,10H2,1-2H3
InChIKeyPBWRUXBCRQKSJH-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.92
Rot. Bonds3

About 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol

1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol (PubChem CID 65151349) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol
PubChem CID65151349
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol
SMILESCC(C)N1CCCC(O)(Cc2ccsc2)CC1
InChIInChI=1S/C14H23NOS/c1-12(2)15-7-3-5-14(16,6-8-15)10-13-4-9-17-11-13/h4,9,11-12,16H,3,5-8,10H2,1-2H3
InChIKeyPBWRUXBCRQKSJH-UHFFFAOYSA-N
XLogP2.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol
CID 65151648
1-propan-2-yl-4-thiophen-3-ylazepan-4-ol
CID 65099457
4-[(4-fluorophenyl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 60895688
4-[(2-chlorophenyl)methyl]-1-propan-2-ylazepan-4-ol
CID 65077723
4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
CID 65328049
4-[(5-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 65146378
1-[(1-thiophen-3-ylpropan-2-ylamino)methyl]cyclohexan-1-ol
CID 54952846
4-propan-2-yl-1-(2-thiophen-3-ylethyl)cycloheptan-1-ol
CID 65151466
4-[(5-ethyl-2-pyridinyl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 79739884
[1-(thiophen-3-ylmethyl)cyclopentyl]methanol
CID 66025022
1-[(thiophen-3-ylmethylamino)methyl]cyclopentan-1-ol
CID 63932881
1-(1-methylcyclopentyl)-3-thiophen-3-ylpropan-1-ol
CID 115798476

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol?
The IUPAC name of 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol (CID 65151349) is 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol.
What is the SMILES notation for 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol?
The canonical SMILES for 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol is CC(C)N1CCCC(O)(Cc2ccsc2)CC1.
What is the InChIKey of 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol?
The InChIKey is PBWRUXBCRQKSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)15-7-3-5-14(16,6-8-15)10-13-4-9-17-11-13/h4,9,11-12,16H,3,5-8,10H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol?
1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol has a molecular weight of 253.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol is sourced from PubChem (CID 65151349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).