2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide

C25H28N8O2S — CID 51002062

IUPAC2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sc5nccnc5c4n3)cc2)CC1
InChIInChI=1S/C25H28N8O2S/c1-31-8-10-32(11-9-31)16-19(34)28-18-4-2-17(3-5-18)23-29-20-21-25(27-7-6-26-21)36-22(20)24(30-23)33-12-14-35-15-13-33/h2-7H,8-16H2,1H3,(H,28,34)
InChIKeyKNADHCSYFRUZIH-UHFFFAOYSA-N
MW504.62 g/mol
LogP2.32
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide

2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide (PubChem CID 51002062) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide
PubChem CID51002062
Molecular FormulaC25H28N8O2S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sc5nccnc5c4n3)cc2)CC1
InChIInChI=1S/C25H28N8O2S/c1-31-8-10-32(11-9-31)16-19(34)28-18-4-2-17(3-5-18)23-29-20-21-25(27-7-6-26-21)36-22(20)24(30-23)33-12-14-35-15-13-33/h2-7H,8-16H2,1H3,(H,28,34)
InChIKeyKNADHCSYFRUZIH-UHFFFAOYSA-N
XLogP2.32
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide with MolForge

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Related Compounds

N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]-4-fluorophenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 73055948
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 109004730
[3-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)cyclohexa-1,3-dien-1-yl]methanol
CID 123673573
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]urea
CID 71004541
ethane;N-(4-methylphenyl)-2-morpholin-4-ylacetamide
CID 142923820
N-[(7-methyl-4-morpholin-4-yl-2-pyrimidin-5-ylthieno[3,2-d]pyrimidin-6-yl)methyl]propanamide
CID 90690493
N-(4-acetylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 17444873
1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599028
ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 67295483
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44600955
1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 87343885
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide (CID 51002062) is 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide is CN1CCN(CC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sc5nccnc5c4n3)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide?
The InChIKey is KNADHCSYFRUZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-31-8-10-32(11-9-31)16-19(34)28-18-4-2-17(3-5-18)23-29-20-21-25(27-7-6-26-21)36-22(20)24(30-23)33-12-14-35-15-13-33/h2-7H,8-16H2,1H3,(H,28,34).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide?
2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide has a molecular weight of 504.62 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[4-(6-morpholin-4-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)phenyl]acetamide is sourced from PubChem (CID 51002062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).