(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide

C16H18N2O2S — CID 26158066

IUPAC(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc3c(s2)CCCCC3)o1
InChIInChI=1S/C16H18N2O2S/c1-11-7-8-12(20-11)9-10-15(19)18-16-17-13-5-3-2-4-6-14(13)21-16/h7-10H,2-6H2,1H3,(H,17,18,19)/b10-9+
InChIKeyGQTXCGILNUALAE-MDZDMXLPSA-N
MW302.40 g/mol
LogP3.97
Rot. Bonds3

About (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide

(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide (PubChem CID 26158066) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide
PubChem CID26158066
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc3c(s2)CCCCC3)o1
InChIInChI=1S/C16H18N2O2S/c1-11-7-8-12(20-11)9-10-15(19)18-16-17-13-5-3-2-4-6-14(13)21-16/h7-10H,2-6H2,1H3,(H,17,18,19)/b10-9+
InChIKeyGQTXCGILNUALAE-MDZDMXLPSA-N
XLogP3.97
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001284
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 896827
(E)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6019967
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 897168
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 126815519
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5056225
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5077526
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide (CID 26158066) is (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2nc3c(s2)CCCCC3)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide?
The InChIKey is GQTXCGILNUALAE-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-7-8-12(20-11)9-10-15(19)18-16-17-13-5-3-2-4-6-14(13)21-16/h7-10H,2-6H2,1H3,(H,17,18,19)/b10-9+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide?
(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide has a molecular weight of 302.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 26158066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).