N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide

C22H24N2O2S — CID 125063861

IUPACN-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H24N2O2S/c1-14-5-2-3-7-18(14)21(25)24-20(13-17-6-4-10-27-17)22(26)23-19-12-15-8-9-16(19)11-15/h2-7,10,13,15-16,19H,8-9,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t15-,16-,19-/m0/s1
InChIKeyGILTVILCWANLOK-PMUQWRBBSA-N
MW380.51 g/mol
LogP4.13
Rot. Bonds5

About N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide

N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide (PubChem CID 125063861) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
PubChem CID125063861
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC NameN-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H24N2O2S/c1-14-5-2-3-7-18(14)21(25)24-20(13-17-6-4-10-27-17)22(26)23-19-12-15-8-9-16(19)11-15/h2-7,10,13,15-16,19H,8-9,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t15-,16-,19-/m0/s1
InChIKeyGILTVILCWANLOK-PMUQWRBBSA-N
XLogP4.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide (CID 125063861) is N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?
The InChIKey is GILTVILCWANLOK-PMUQWRBBSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-14-5-2-3-7-18(14)21(25)24-20(13-17-6-4-10-27-17)22(26)23-19-12-15-8-9-16(19)11-15/h2-7,10,13,15-16,19H,8-9,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t15-,16-,19-/m0/s1.
What are the key properties of N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?
N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 380.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 125063861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).