(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide

C22H26N2O2S — CID 129377382

IUPAC(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc(/C=C/C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cs2)cc1
InChIInChI=1S/C22H26N2O2S/c1-14(20-12-15-3-4-17(20)11-15)23-21(25)10-7-18-13-27-22(24-18)16-5-8-19(26-2)9-6-16/h5-10,13-15,17,20H,3-4,11-12H2,1-2H3,(H,23,25)/b10-7+/t14-,15-,17-,20+/m0/s1
InChIKeyDRPTTYXRDVBETF-QCGJFUTMSA-N
MW382.53 g/mol
LogP4.77
Rot. Bonds6

About (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide

(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (PubChem CID 129377382) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
PubChem CID129377382
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc(/C=C/C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cs2)cc1
InChIInChI=1S/C22H26N2O2S/c1-14(20-12-15-3-4-17(20)11-15)23-21(25)10-7-18-13-27-22(24-18)16-5-8-19(26-2)9-6-16/h5-10,13-15,17,20H,3-4,11-12H2,1-2H3,(H,23,25)/b10-7+/t14-,15-,17-,20+/m0/s1
InChIKeyDRPTTYXRDVBETF-QCGJFUTMSA-N
XLogP4.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 76859809
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
CID 98510446
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55515872
(E)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768103
(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768104
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124545766
(Z)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 129449607
(Z)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 98476444
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 98705842
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dimethoxybenzamide
CID 98288796

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (CID 129377382) is (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is COc1ccc(-c2nc(/C=C/C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cs2)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The InChIKey is DRPTTYXRDVBETF-QCGJFUTMSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-14(20-12-15-3-4-17(20)11-15)23-21(25)10-7-18-13-27-22(24-18)16-5-8-19(26-2)9-6-16/h5-10,13-15,17,20H,3-4,11-12H2,1-2H3,(H,23,25)/b10-7+/t14-,15-,17-,20+/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide has a molecular weight of 382.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is sourced from PubChem (CID 129377382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).