N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide

C25H29N3O2S — CID 74227488

IUPACN-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)N[C@@H]1C[C@H]1c1ccccc1)C2
InChIInChI=1S/C25H29N3O2S/c29-23(7-6-19-8-15-31-17-19)27-12-9-25(10-13-27)11-14-28(18-25)24(30)26-22-16-21(22)20-4-2-1-3-5-20/h1-8,15,17,21-22H,9-14,16,18H2,(H,26,30)/b7-6+/t21-,22+/m0/s1
InChIKeyIIVLHMIVNYVOTI-SUFHBLLTSA-N
MW435.59 g/mol
LogP4.34
Rot. Bonds4

About N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide

N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide (PubChem CID 74227488) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
PubChem CID74227488
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)N[C@@H]1C[C@H]1c1ccccc1)C2
InChIInChI=1S/C25H29N3O2S/c29-23(7-6-19-8-15-31-17-19)27-12-9-25(10-13-27)11-14-28(18-25)24(30)26-22-16-21(22)20-4-2-1-3-5-20/h1-8,15,17,21-22H,9-14,16,18H2,(H,26,30)/b7-6+/t21-,22+/m0/s1
InChIKeyIIVLHMIVNYVOTI-SUFHBLLTSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide?
The IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide (CID 74227488) is N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide is O=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)N[C@@H]1C[C@H]1c1ccccc1)C2.
What is the InChIKey of N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide?
The InChIKey is IIVLHMIVNYVOTI-SUFHBLLTSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-23(7-6-19-8-15-31-17-19)27-12-9-25(10-13-27)11-14-28(18-25)24(30)26-22-16-21(22)20-4-2-1-3-5-20/h1-8,15,17,21-22H,9-14,16,18H2,(H,26,30)/b7-6+/t21-,22+/m0/s1.
What are the key properties of N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide?
N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-phenylcyclopropyl]-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 74227488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).