N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide

C22H29N5O2S — CID 22575285

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
SMILESCCN1CCN(CCNC(=O)CN2C(=O)CSc3cccn3-c3ccccc32)CC1
InChIInChI=1S/C22H29N5O2S/c1-2-24-12-14-25(15-13-24)11-9-23-20(28)16-27-19-7-4-3-6-18(19)26-10-5-8-22(26)30-17-21(27)29/h3-8,10H,2,9,11-17H2,1H3,(H,23,28)
InChIKeyGMWKJPZGPCJFPN-UHFFFAOYSA-N
MW427.57 g/mol
LogP1.67
Rot. Bonds6

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide (PubChem CID 22575285) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
PubChem CID22575285
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
SMILESCCN1CCN(CCNC(=O)CN2C(=O)CSc3cccn3-c3ccccc32)CC1
InChIInChI=1S/C22H29N5O2S/c1-2-24-12-14-25(15-13-24)11-9-23-20(28)16-27-19-7-4-3-6-18(19)26-10-5-8-22(26)30-17-21(27)29/h3-8,10H,2,9,11-17H2,1H3,(H,23,28)
InChIKeyGMWKJPZGPCJFPN-UHFFFAOYSA-N
XLogP1.67
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide with MolForge

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Related Compounds

2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22575283
N-[(4-ethylphenyl)methyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575300
2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide
CID 22575257
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575296
N-[2-(2-chlorophenyl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575299
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-(2-morpholin-4-ylethyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262033
10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one
CID 22575247
N-benzyl-4-[2-[3-(4-ethylpiperazin-1-yl)propylamino]-2-oxoethyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 22579826
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3690841
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 50758027

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide (CID 22575285) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide is CCN1CCN(CCNC(=O)CN2C(=O)CSc3cccn3-c3ccccc32)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
The InChIKey is GMWKJPZGPCJFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-2-24-12-14-25(15-13-24)11-9-23-20(28)16-27-19-7-4-3-6-18(19)26-10-5-8-22(26)30-17-21(27)29/h3-8,10H,2,9,11-17H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide has a molecular weight of 427.57 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide is sourced from PubChem (CID 22575285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).