4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid

C18H29N3O3S — CID 122023617

IUPAC4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(C(C)C)sc1C(C)N(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H29N3O3S/c1-10(2)16-19-11(3)15(25-16)12(4)21(5)18(24)20-14-8-6-13(7-9-14)17(22)23/h10,12-14H,6-9H2,1-5H3,(H,20,24)(H,22,23)
InChIKeyIBOVFXMQXJNNFE-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.92
Rot. Bonds5

About 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023617) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023617
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(C(C)C)sc1C(C)N(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H29N3O3S/c1-10(2)16-19-11(3)15(25-16)12(4)21(5)18(24)20-14-8-6-13(7-9-14)17(22)23/h10,12-14H,6-9H2,1-5H3,(H,20,24)(H,22,23)
InChIKeyIBOVFXMQXJNNFE-UHFFFAOYSA-N
XLogP3.92
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122023617) is 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is Cc1nc(C(C)C)sc1C(C)N(C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IBOVFXMQXJNNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-10(2)16-19-11(3)15(25-16)12(4)21(5)18(24)20-14-8-6-13(7-9-14)17(22)23/h10,12-14H,6-9H2,1-5H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 367.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).