(1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol

C20H29N3OS — CID 45175544

IUPAC(1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol
SMILESCn1ccnc1C(O)C1CCN(Cc2cc3c(s2)CCCCC3)CC1
InChIInChI=1S/C20H29N3OS/c1-22-12-9-21-20(22)19(24)15-7-10-23(11-8-15)14-17-13-16-5-3-2-4-6-18(16)25-17/h9,12-13,15,19,24H,2-8,10-11,14H2,1H3
InChIKeyJPISGVSHFSFVJA-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.70
Rot. Bonds4

About (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol

(1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol (PubChem CID 45175544) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol
PubChem CID45175544
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name(1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol
SMILESCn1ccnc1C(O)C1CCN(Cc2cc3c(s2)CCCCC3)CC1
InChIInChI=1S/C20H29N3OS/c1-22-12-9-21-20(22)19(24)15-7-10-23(11-8-15)14-17-13-16-5-3-2-4-6-18(16)25-17/h9,12-13,15,19,24H,2-8,10-11,14H2,1H3
InChIKeyJPISGVSHFSFVJA-UHFFFAOYSA-N
XLogP3.70
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol?
The IUPAC name of (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol (CID 45175544) is (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol is Cn1ccnc1C(O)C1CCN(Cc2cc3c(s2)CCCCC3)CC1.
What is the InChIKey of (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol?
The InChIKey is JPISGVSHFSFVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-22-12-9-21-20(22)19(24)15-7-10-23(11-8-15)14-17-13-16-5-3-2-4-6-18(16)25-17/h9,12-13,15,19,24H,2-8,10-11,14H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol?
(1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol has a molecular weight of 359.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 45175544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).