4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol

C17H30N2OS — CID 79827475

IUPAC4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C17H30N2OS/c1-5-9-19-10-6-7-17(20,8-11-19)12-15-18-14(13-21-15)16(2,3)4/h13,20H,5-12H2,1-4H3
InChIKeyFMDILPORJVVDEY-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.61
Rot. Bonds4

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol

4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol (PubChem CID 79827475) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol
PubChem CID79827475
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C17H30N2OS/c1-5-9-19-10-6-7-17(20,8-11-19)12-15-18-14(13-21-15)16(2,3)4/h13,20H,5-12H2,1-4H3
InChIKeyFMDILPORJVVDEY-UHFFFAOYSA-N
XLogP3.61
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol?
The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol (CID 79827475) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol is CCCN1CCCC(O)(Cc2nc(C(C)(C)C)cs2)CC1.
What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol?
The InChIKey is FMDILPORJVVDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-5-9-19-10-6-7-17(20,8-11-19)12-15-18-14(13-21-15)16(2,3)4/h13,20H,5-12H2,1-4H3.
What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol?
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol has a molecular weight of 310.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol is sourced from PubChem (CID 79827475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).