2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

C11H15BrN4O3S — CID 62823246

IUPAC2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)Nc2ncc(Br)s2)CC1
InChIInChI=1S/C11H15BrN4O3S/c12-8-6-13-10(20-8)14-11(19)16-3-1-2-15(4-5-16)7-9(17)18/h6H,1-5,7H2,(H,17,18)(H,13,14,19)
InChIKeyUUWFVOQQFKGQGU-UHFFFAOYSA-N
MW363.24 g/mol
LogP1.53
Rot. Bonds3

About 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823246) has the molecular formula C11H15BrN4O3S and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823246
Molecular FormulaC11H15BrN4O3S
Molecular Weight363.24 g/mol
Exact Mass362.00
IUPAC Name2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)Nc2ncc(Br)s2)CC1
InChIInChI=1S/C11H15BrN4O3S/c12-8-6-13-10(20-8)14-11(19)16-3-1-2-15(4-5-16)7-9(17)18/h6H,1-5,7H2,(H,17,18)(H,13,14,19)
InChIKeyUUWFVOQQFKGQGU-UHFFFAOYSA-N
XLogP1.53
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 79161232
3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
CID 61205805
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 87638926
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 66462658
1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149020
2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 107601827
2-[4-(4,5-dibromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824462
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62822735
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824868
N-[5-(2-methylpropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 84587563

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62823246) is 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)Nc2ncc(Br)s2)CC1.
What is the InChIKey of 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is UUWFVOQQFKGQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3S/c12-8-6-13-10(20-8)14-11(19)16-3-1-2-15(4-5-16)7-9(17)18/h6H,1-5,7H2,(H,17,18)(H,13,14,19).
What are the key properties of 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 363.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).