N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide

C18H27N3O2S — CID 75533881

IUPACN-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NCCNC(=O)C2CCCC2)s1
InChIInChI=1S/C18H27N3O2S/c1-18(2,3)17-21-12-14(24-17)8-9-15(22)19-10-11-20-16(23)13-6-4-5-7-13/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,19,22)(H,20,23)/b9-8+
InChIKeyLJLHQCLPTXQRRZ-CMDGGOBGSA-N
MW349.50 g/mol
LogP2.88
Rot. Bonds6

About N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide

N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide (PubChem CID 75533881) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide
PubChem CID75533881
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NCCNC(=O)C2CCCC2)s1
InChIInChI=1S/C18H27N3O2S/c1-18(2,3)17-21-12-14(24-17)8-9-15(22)19-10-11-20-16(23)13-6-4-5-7-13/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,19,22)(H,20,23)/b9-8+
InChIKeyLJLHQCLPTXQRRZ-CMDGGOBGSA-N
XLogP2.88
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide (CID 75533881) is N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide is CC(C)(C)c1ncc(/C=C/C(=O)NCCNC(=O)C2CCCC2)s1.
What is the InChIKey of N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide?
The InChIKey is LJLHQCLPTXQRRZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-18(2,3)17-21-12-14(24-17)8-9-15(22)19-10-11-20-16(23)13-6-4-5-7-13/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,19,22)(H,20,23)/b9-8+.
What are the key properties of N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide?
N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 75533881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).