N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

C29H29N5O2S — CID 144714901

IUPACN-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H29N5O2S/c1-3-25(35)33-23-16-18(4-5-19(23)17-10-14-34(2)15-11-17)21-7-6-20-22(32-21)8-9-24-26(20)27-28(37-24)29(36)31-13-12-30-27/h3-9,16-17,30H,1,10-15H2,2H3,(H,31,36)(H,33,35)
InChIKeyDLUZXDXOTTZTSF-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.21
Rot. Bonds4

About N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (PubChem CID 144714901) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
PubChem CID144714901
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC NameN-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H29N5O2S/c1-3-25(35)33-23-16-18(4-5-19(23)17-10-14-34(2)15-11-17)21-7-6-20-22(32-21)8-9-24-26(20)27-28(37-24)29(36)31-13-12-30-27/h3-9,16-17,30H,1,10-15H2,2H3,(H,31,36)(H,33,35)
InChIKeyDLUZXDXOTTZTSF-UHFFFAOYSA-N
XLogP5.21
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (CID 144714901) is N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The InChIKey is DLUZXDXOTTZTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-3-25(35)33-23-16-18(4-5-19(23)17-10-14-34(2)15-11-17)21-7-6-20-22(32-21)8-9-24-26(20)27-28(37-24)29(36)31-13-12-30-27/h3-9,16-17,30H,1,10-15H2,2H3,(H,31,36)(H,33,35).
What are the key properties of N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide has a molecular weight of 511.65 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 144714901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).