N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide

C23H25ClN2O3S — CID 166422006

IUPACN-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N2CCC3(CC2)OCCc2cc(Cl)sc23)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-2-20(27)25-18-6-3-16(4-7-18)5-8-21(28)26-12-10-23(11-13-26)22-17(9-14-29-23)15-19(24)30-22/h2-4,6-7,15H,1,5,8-14H2,(H,25,27)
InChIKeyGYAZOXSQRNLBCX-UHFFFAOYSA-N
MW444.98 g/mol
LogP4.55
Rot. Bonds5

About N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide

N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide (PubChem CID 166422006) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide
PubChem CID166422006
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC NameN-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N2CCC3(CC2)OCCc2cc(Cl)sc23)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-2-20(27)25-18-6-3-16(4-7-18)5-8-21(28)26-12-10-23(11-13-26)22-17(9-14-29-23)15-19(24)30-22/h2-4,6-7,15H,1,5,8-14H2,(H,25,27)
InChIKeyGYAZOXSQRNLBCX-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.55
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

N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
N-[4-[3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl]phenyl]prop-2-enamide
CID 167945819
N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide
CID 166422002
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide
CID 166421909
1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 165428161
N-[4-[3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]phenyl]prop-2-enamide
CID 167849410
1-[3-oxo-3-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propyl]pyrrolidin-2-one
CID 170508089
1-[2-oxo-2-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethyl]piperidin-2-one
CID 170507477
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166427325
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 58268631

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide (CID 166422006) is N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCC(=O)N2CCC3(CC2)OCCc2cc(Cl)sc23)cc1.
What is the InChIKey of N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide?
The InChIKey is GYAZOXSQRNLBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-2-20(27)25-18-6-3-16(4-7-18)5-8-21(28)26-12-10-23(11-13-26)22-17(9-14-29-23)15-19(24)30-22/h2-4,6-7,15H,1,5,8-14H2,(H,25,27).
What are the key properties of N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide?
N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide has a molecular weight of 444.98 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166422006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).