(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide

C27H29FN4O2S — CID 23657952

IUPAC(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12
InChIInChI=1S/C27H29FN4O2S/c1-17-21-13-20(28)5-6-22(21)35-23(17)16-32(3)24(33)7-4-18-12-19-14-27(8-10-31(2)11-9-27)26(34)30-25(19)29-15-18/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,34)/b7-4+
InChIKeyPFDXMBZDTBHXJB-QPJJXVBHSA-N
MW492.62 g/mol
LogP4.62
Rot. Bonds4

About (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide

(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (PubChem CID 23657952) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
PubChem CID23657952
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC Name(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12
InChIInChI=1S/C27H29FN4O2S/c1-17-21-13-20(28)5-6-22(21)35-23(17)16-32(3)24(33)7-4-18-12-19-14-27(8-10-31(2)11-9-27)26(34)30-25(19)29-15-18/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,34)/b7-4+
InChIKeyPFDXMBZDTBHXJB-QPJJXVBHSA-N
XLogP4.62
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (CID 23657952) is (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12.
What is the InChIKey of (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
The InChIKey is PFDXMBZDTBHXJB-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-17-21-13-20(28)5-6-22(21)35-23(17)16-32(3)24(33)7-4-18-12-19-14-27(8-10-31(2)11-9-27)26(34)30-25(19)29-15-18/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,34)/b7-4+.
What are the key properties of (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide has a molecular weight of 492.62 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide is sourced from PubChem (CID 23657952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).