3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid

C18H21N3O3S — CID 138001675

IUPAC3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2nc(CN3CCCCCC3)cs2)c1
InChIInChI=1S/C18H21N3O3S/c22-16(13-6-5-7-14(10-13)17(23)24)20-18-19-15(12-25-18)11-21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2,(H,23,24)(H,19,20,22)
InChIKeyYRCGGHHIKFWQOL-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.47
Rot. Bonds5

About 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid

3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 138001675) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
PubChem CID138001675
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2nc(CN3CCCCCC3)cs2)c1
InChIInChI=1S/C18H21N3O3S/c22-16(13-6-5-7-14(10-13)17(23)24)20-18-19-15(12-25-18)11-21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2,(H,23,24)(H,19,20,22)
InChIKeyYRCGGHHIKFWQOL-UHFFFAOYSA-N
XLogP3.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 17477064
3-(acetamidomethyl)-N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 166227366
3-(methanesulfonamido)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30184646
3-(methylsulfonylmethyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30183831
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9169455
3-[methyl(propan-2-yl)sulfamoyl]-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182568
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 30182915
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 30183729
4-methoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182781
2-hydroxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 134051886
3-fluoro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680184
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 24586670

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid (CID 138001675) is 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)Nc2nc(CN3CCCCCC3)cs2)c1.
What is the InChIKey of 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is YRCGGHHIKFWQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-16(13-6-5-7-14(10-13)17(23)24)20-18-19-15(12-25-18)11-21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2,(H,23,24)(H,19,20,22).
What are the key properties of 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 138001675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).