2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C17H28N2OS — CID 64978094

IUPAC2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC(C)(C)C1CCCN(c2nc3c(s2)CCCC3O)CC1
InChIInChI=1S/C17H28N2OS/c1-17(2,3)12-6-5-10-19(11-9-12)16-18-15-13(20)7-4-8-14(15)21-16/h12-13,20H,4-11H2,1-3H3
InChIKeyLBDIYZKGHSZGKE-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.17
Rot. Bonds1

About 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64978094) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64978094
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC(C)(C)C1CCCN(c2nc3c(s2)CCCC3O)CC1
InChIInChI=1S/C17H28N2OS/c1-17(2,3)12-6-5-10-19(11-9-12)16-18-15-13(20)7-4-8-14(15)21-16/h12-13,20H,4-11H2,1-3H3
InChIKeyLBDIYZKGHSZGKE-UHFFFAOYSA-N
XLogP4.17
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(4-tert-butylpiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977276
2-(4-tert-butylpiperidin-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977286
2-(4-propan-2-ylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977470
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977521
2-(4-ethoxypiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977412
2-(3-methoxypiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 102968473
2-(2-methyl-1,4-oxazepan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64978052
1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one
CID 64978091
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 65322398
2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977397
[2-(4-tert-butylazepan-1-yl)-4-chloro-1,3-thiazol-5-yl]methanol
CID 80692510
[2-(4-tert-butylazepan-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 79396966

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64978094) is 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CC(C)(C)C1CCCN(c2nc3c(s2)CCCC3O)CC1.
What is the InChIKey of 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is LBDIYZKGHSZGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-17(2,3)12-6-5-10-19(11-9-12)16-18-15-13(20)7-4-8-14(15)21-16/h12-13,20H,4-11H2,1-3H3.
What are the key properties of 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 308.49 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylazepan-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64978094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).