1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C15H22N2O3S — CID 61464334

IUPAC1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCc1nc(NC(=O)CC2(C(=O)O)CCCCCC2)sc1C
InChIInChI=1S/C15H22N2O3S/c1-10-11(2)21-14(16-10)17-12(18)9-15(13(19)20)7-5-3-4-6-8-15/h3-9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyKYILREZTZNWDKO-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.51
Rot. Bonds4

About 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 61464334) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID61464334
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCc1nc(NC(=O)CC2(C(=O)O)CCCCCC2)sc1C
InChIInChI=1S/C15H22N2O3S/c1-10-11(2)21-14(16-10)17-12(18)9-15(13(19)20)7-5-3-4-6-8-15/h3-9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyKYILREZTZNWDKO-UHFFFAOYSA-N
XLogP3.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexanecarboxylic acid
CID 4620666
2-[(4-Ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61475233
2-[[4-(3,4-Dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87382978
3-[1-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid
CID 90849450
cis-(1S,2R)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 28317383
cis-(1S,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40599793
trans-(1R,2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40599795
trans-(1S,2S)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40599801
cis-(1R,2S)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40599803
1-[2-[(4-Methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529713
1-[2-[(4-Methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529716
1-[2-[(4-Methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43529717

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 61464334) is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is Cc1nc(NC(=O)CC2(C(=O)O)CCCCCC2)sc1C.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is KYILREZTZNWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-11(2)21-14(16-10)17-12(18)9-15(13(19)20)7-5-3-4-6-8-15/h3-9H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61464334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).