4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H21N3O3S — CID 122094897

IUPAC4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ncsc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3S/c1-8(2)11-12(21-7-15-11)17-14(20)16-10-5-3-9(4-6-10)13(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMPYCLKCWNNREEH-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.03
Rot. Bonds4

About 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122094897) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122094897
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ncsc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3S/c1-8(2)11-12(21-7-15-11)17-14(20)16-10-5-3-9(4-6-10)13(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMPYCLKCWNNREEH-UHFFFAOYSA-N
XLogP3.03
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpyrimidin-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079348
4-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088510
4-[(5-methoxy-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092807
4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088195
cis-(1R,3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319718
4-[(2-methyl-4-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088413
4-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000069
4-(thiophen-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 66355665
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465991
4-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091517
4-(1-cyclopropylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61198859
4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122089442

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122094897) is 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid is CC(C)c1ncsc1NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MPYCLKCWNNREEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-8(2)11-12(21-7-15-11)17-14(20)16-10-5-3-9(4-6-10)13(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122094897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).