N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

C29H34ClN9OS — CID 71033400

IUPACN-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)NCc4cccc(Cl)c4)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1
InChIInChI=1S/C29H34ClN9OS/c1-19-5-4-8-37(14-19)17-24-10-27(41-36-24)35-28-29-32-13-25(39(29)15-20(2)34-28)22-12-33-38(16-22)18-26(40)31-11-21-6-3-7-23(30)9-21/h3,6-7,9,12-13,15-16,19,27H,4-5,8,10-11,14,17-18H2,1-2H3,(H,31,40)(H,34,35)
InChIKeyNFUVUAGDEUZRPK-UHFFFAOYSA-N
MW592.17 g/mol
LogP4.83
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 71033400) has the molecular formula C29H34ClN9OS and a molecular weight of 592.17 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
PubChem CID71033400
Molecular FormulaC29H34ClN9OS
Molecular Weight592.17 g/mol
Exact Mass591.23
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)NCc4cccc(Cl)c4)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1
InChIInChI=1S/C29H34ClN9OS/c1-19-5-4-8-37(14-19)17-24-10-27(41-36-24)35-28-29-32-13-25(39(29)15-20(2)34-28)22-12-33-38(16-22)18-26(40)31-11-21-6-3-7-23(30)9-21/h3,6-7,9,12-13,15-16,19,27H,4-5,8,10-11,14,17-18H2,1-2H3,(H,31,40)(H,34,35)
InChIKeyNFUVUAGDEUZRPK-UHFFFAOYSA-N
XLogP4.83
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.17
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 71033400) is N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(Cl)c4)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The InChIKey is NFUVUAGDEUZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9OS/c1-19-5-4-8-37(14-19)17-24-10-27(41-36-24)35-28-29-32-13-25(39(29)15-20(2)34-28)22-12-33-38(16-22)18-26(40)31-11-21-6-3-7-23(30)9-21/h3,6-7,9,12-13,15-16,19,27H,4-5,8,10-11,14,17-18H2,1-2H3,(H,31,40)(H,34,35).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 592.17 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 71033400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).