4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide

C20H26N2O2S — CID 171339404

IUPAC4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide
SMILESO=C(C=Cc1ccccc1)NC1CCC(C(=O)NC2CCSC2)CC1
InChIInChI=1S/C20H26N2O2S/c23-19(11-6-15-4-2-1-3-5-15)21-17-9-7-16(8-10-17)20(24)22-18-12-13-25-14-18/h1-6,11,16-18H,7-10,12-14H2,(H,21,23)(H,22,24)
InChIKeyBLKQZSAZYPUPSH-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.00
Rot. Bonds5

About 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide

4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide (PubChem CID 171339404) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide
PubChem CID171339404
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide
SMILESO=C(C=Cc1ccccc1)NC1CCC(C(=O)NC2CCSC2)CC1
InChIInChI=1S/C20H26N2O2S/c23-19(11-6-15-4-2-1-3-5-15)21-17-9-7-16(8-10-17)20(24)22-18-12-13-25-14-18/h1-6,11,16-18H,7-10,12-14H2,(H,21,23)(H,22,24)
InChIKeyBLKQZSAZYPUPSH-UHFFFAOYSA-N
XLogP3.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.00
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

4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(thiolan-3-yl)cyclohexane-1-carboxamide
CID 169417135
3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 77110063
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 32968682
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide
CID 169416396
3-[3-(4-hydroxyphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110079
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide
CID 91815978

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide (CID 171339404) is 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide is O=C(C=Cc1ccccc1)NC1CCC(C(=O)NC2CCSC2)CC1.
What is the InChIKey of 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide?
The InChIKey is BLKQZSAZYPUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c23-19(11-6-15-4-2-1-3-5-15)21-17-9-7-16(8-10-17)20(24)22-18-12-13-25-14-18/h1-6,11,16-18H,7-10,12-14H2,(H,21,23)(H,22,24).
What are the key properties of 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide?
4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide has a molecular weight of 358.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171339404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).