1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide

C28H30Cl2N4O2S — CID 118195693

IUPAC1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
SMILESO=C(NCC1CCCO1)N1CC2(CCN(C/C=C/c3ccc(Cl)c(Cl)c3)CC2)c2c1ccc1scnc21
InChIInChI=1S/C28H30Cl2N4O2S/c29-21-6-5-19(15-22(21)30)3-1-11-33-12-9-28(10-13-33)17-34(27(35)31-16-20-4-2-14-36-20)23-7-8-24-26(25(23)28)32-18-37-24/h1,3,5-8,15,18,20H,2,4,9-14,16-17H2,(H,31,35)/b3-1+
InChIKeyYMNGDGPEQTXOPC-HNQUOIGGSA-N
MW557.55 g/mol
LogP6.36
Rot. Bonds5

About 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide

1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (PubChem CID 118195693) has the molecular formula C28H30Cl2N4O2S and a molecular weight of 557.55 g/mol. Its IUPAC name is 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.

Molecular Properties

Compound Name1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
PubChem CID118195693
Molecular FormulaC28H30Cl2N4O2S
Molecular Weight557.55 g/mol
Exact Mass556.15
IUPAC Name1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
SMILESO=C(NCC1CCCO1)N1CC2(CCN(C/C=C/c3ccc(Cl)c(Cl)c3)CC2)c2c1ccc1scnc21
InChIInChI=1S/C28H30Cl2N4O2S/c29-21-6-5-19(15-22(21)30)3-1-11-33-12-9-28(10-13-33)17-34(27(35)31-16-20-4-2-14-36-20)23-7-8-24-26(25(23)28)32-18-37-24/h1,3,5-8,15,18,20H,2,4,9-14,16-17H2,(H,31,35)/b3-1+
InChIKeyYMNGDGPEQTXOPC-HNQUOIGGSA-N
XLogP6.36
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 118202683
N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
CID 122607066
3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108943657
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 53298959
4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105538
(3,4-dichlorophenyl)-[5-methoxy-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23962072
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
The IUPAC name of 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (CID 118195693) is 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.
What is the SMILES notation for 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
The canonical SMILES for 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is O=C(NCC1CCCO1)N1CC2(CCN(C/C=C/c3ccc(Cl)c(Cl)c3)CC2)c2c1ccc1scnc21.
What is the InChIKey of 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
The InChIKey is YMNGDGPEQTXOPC-HNQUOIGGSA-N. The full InChI is InChI=1S/C28H30Cl2N4O2S/c29-21-6-5-19(15-22(21)30)3-1-11-33-12-9-28(10-13-33)17-34(27(35)31-16-20-4-2-14-36-20)23-7-8-24-26(25(23)28)32-18-37-24/h1,3,5-8,15,18,20H,2,4,9-14,16-17H2,(H,31,35)/b3-1+.
What are the key properties of 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide has a molecular weight of 557.55 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-N-(oxolan-2-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 118195693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).