1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid

C18H26N2O3S — CID 99781190

IUPAC1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)/C=C/c2cnc(C(C)(C)C)s2)(C(=O)O)CC1
InChIInChI=1S/C18H26N2O3S/c1-12-7-9-18(10-8-12,16(22)23)20-14(21)6-5-13-11-19-15(24-13)17(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,20,21)(H,22,23)/b6-5+
InChIKeyBDONYPPMDMQPGY-AATRIKPKSA-N
MW350.48 g/mol
LogP3.60
Rot. Bonds4

About 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 99781190) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID99781190
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)/C=C/c2cnc(C(C)(C)C)s2)(C(=O)O)CC1
InChIInChI=1S/C18H26N2O3S/c1-12-7-9-18(10-8-12,16(22)23)20-14(21)6-5-13-11-19-15(24-13)17(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,20,21)(H,22,23)/b6-5+
InChIKeyBDONYPPMDMQPGY-AATRIKPKSA-N
XLogP3.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 99781190) is 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)/C=C/c2cnc(C(C)(C)C)s2)(C(=O)O)CC1.
What is the InChIKey of 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is BDONYPPMDMQPGY-AATRIKPKSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-12-7-9-18(10-8-12,16(22)23)20-14(21)6-5-13-11-19-15(24-13)17(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,20,21)(H,22,23)/b6-5+.
What are the key properties of 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 350.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 99781190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).