1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid

C12H16BrN3O3S — CID 61205067

IUPAC1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H16BrN3O3S/c13-8-7-14-11(20-8)15-10(19)16-12(9(17)18)5-3-1-2-4-6-12/h7H,1-6H2,(H,17,18)(H2,14,15,16,19)
InChIKeyWGKPDHAEADDACS-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.20
Rot. Bonds3

About 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid

1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 61205067) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID61205067
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H16BrN3O3S/c13-8-7-14-11(20-8)15-10(19)16-12(9(17)18)5-3-1-2-4-6-12/h7H,1-6H2,(H,17,18)(H2,14,15,16,19)
InChIKeyWGKPDHAEADDACS-UHFFFAOYSA-N
XLogP3.20
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61190474
1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434066
1-[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54919633
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
N-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 79161232
N-(5-bromo-1,3-thiazol-2-yl)cyclooctanecarboxamide
CID 65018719
1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61197194
1-(1H-pyrazol-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61209991
2-[[1-(4-bromophenyl)cyclohexyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 154852433
1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341656
1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239155
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid (CID 61205067) is 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid is O=C(Nc1ncc(Br)s1)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is WGKPDHAEADDACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c13-8-7-14-11(20-8)15-10(19)16-12(9(17)18)5-3-1-2-4-6-12/h7H,1-6H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61205067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).