2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid

C10H14ClN3O2S — CID 83152482

IUPAC2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2nc(Cl)cs2)CC1
InChIInChI=1S/C10H14ClN3O2S/c11-8-7-17-10(12-8)14-3-1-2-13(4-5-14)6-9(15)16/h7H,1-6H2,(H,15,16)
InChIKeyOGZVFYCCSUPGFW-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.39
Rot. Bonds3

About 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 83152482) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID83152482
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2nc(Cl)cs2)CC1
InChIInChI=1S/C10H14ClN3O2S/c11-8-7-17-10(12-8)14-3-1-2-13(4-5-14)6-9(15)16/h7H,1-6H2,(H,15,16)
InChIKeyOGZVFYCCSUPGFW-UHFFFAOYSA-N
XLogP1.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83155375
2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 114335407
2-(azepan-1-yl)-4-chloro-1,3-thiazole
CID 83155585
2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
CID 65270203
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
3-[1-(4-chloro-1,3-thiazol-2-yl)piperidin-4-yl]oxypropanoic acid
CID 83152133
N-carbamoyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 47073429
2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-N-propylacetamide
CID 47073428
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
N-cyclopentyl-N-cyclopropyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 86842773
1-(4-chloro-1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83152836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 83152482) is 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2nc(Cl)cs2)CC1.
What is the InChIKey of 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is OGZVFYCCSUPGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c11-8-7-17-10(12-8)14-3-1-2-13(4-5-14)6-9(15)16/h7H,1-6H2,(H,15,16).
What are the key properties of 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 275.76 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 83152482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).