4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol

C17H29N3OS — CID 56894342

IUPAC4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol
SMILESCN(C)CC1(O)CCCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C17H29N3OS/c1-19(2)13-17(21)8-5-10-20(11-9-17)12-16-18-14-6-3-4-7-15(14)22-16/h21H,3-13H2,1-2H3
InChIKeyBPUHXEBUHRVNDP-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.30
Rot. Bonds4

About 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol

4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol (PubChem CID 56894342) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol
PubChem CID56894342
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol
SMILESCN(C)CC1(O)CCCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C17H29N3OS/c1-19(2)13-17(21)8-5-10-20(11-9-17)12-16-18-14-6-3-4-7-15(14)22-16/h21H,3-13H2,1-2H3
InChIKeyBPUHXEBUHRVNDP-UHFFFAOYSA-N
XLogP2.30
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
The IUPAC name of 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol (CID 56894342) is 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
The canonical SMILES for 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol is CN(C)CC1(O)CCCN(Cc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
The InChIKey is BPUHXEBUHRVNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-19(2)13-17(21)8-5-10-20(11-9-17)12-16-18-14-6-3-4-7-15(14)22-16/h21H,3-13H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol has a molecular weight of 323.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol is sourced from PubChem (CID 56894342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).