(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide

C24H27N5O5S — CID 55456862

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cnc2n(C)c1=O
InChIInChI=1S/C24H27N5O5S/c1-27-22-20(23(31)28(2)24(27)32)15-18(16-25-22)26-21(30)12-9-17-7-10-19(11-8-17)35(33,34)29-13-5-3-4-6-14-29/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,26,30)/b12-9+
InChIKeyMISGPCMLZIBLCP-FMIVXFBMSA-N
MW497.58 g/mol
LogP1.85
Rot. Bonds5

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide (PubChem CID 55456862) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
PubChem CID55456862
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cnc2n(C)c1=O
InChIInChI=1S/C24H27N5O5S/c1-27-22-20(23(31)28(2)24(27)32)15-18(16-25-22)26-21(30)12-9-17-7-10-19(11-8-17)35(33,34)29-13-5-3-4-6-14-29/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,26,30)/b12-9+
InChIKeyMISGPCMLZIBLCP-FMIVXFBMSA-N
XLogP1.85
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 55515473
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55457643
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55457232
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55451645
(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 55456953
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 55457385
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43038050
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide (CID 55456862) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide is Cn1c(=O)c2cc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cnc2n(C)c1=O.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The InChIKey is MISGPCMLZIBLCP-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-27-22-20(23(31)28(2)24(27)32)15-18(16-25-22)26-21(30)12-9-17-7-10-19(11-8-17)35(33,34)29-13-5-3-4-6-14-29/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,26,30)/b12-9+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide has a molecular weight of 497.58 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide is sourced from PubChem (CID 55456862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).