N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C38H44ClN11O4S — CID 167312337

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)n1
InChIInChI=1S/C38H44ClN11O4S/c1-25-5-3-6-29(39)35(25)45-36(53)30-24-40-37(55-30)43-31-23-32(42-26(2)41-31)48-17-15-46(16-18-48)13-4-7-34(52)49-21-19-47(20-22-49)27-8-10-28(11-9-27)50-14-12-33(51)44-38(50)54/h3,5-6,8-11,23-24H,4,7,12-22H2,1-2H3,(H,45,53)(H,44,51,54)(H,40,41,42,43)
InChIKeyUBWYPSMSVKLWNN-UHFFFAOYSA-N
MW786.36 g/mol
LogP4.90
Rot. Bonds11

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 167312337) has the molecular formula C38H44ClN11O4S and a molecular weight of 786.36 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID167312337
Molecular FormulaC38H44ClN11O4S
Molecular Weight786.36 g/mol
Exact Mass785.30
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)n1
InChIInChI=1S/C38H44ClN11O4S/c1-25-5-3-6-29(39)35(25)45-36(53)30-24-40-37(55-30)43-31-23-32(42-26(2)41-31)48-17-15-46(16-18-48)13-4-7-34(52)49-21-19-47(20-22-49)27-8-10-28(11-9-27)50-14-12-33(51)44-38(50)54/h3,5-6,8-11,23-24H,4,7,12-22H2,1-2H3,(H,45,53)(H,44,51,54)(H,40,41,42,43)
InChIKeyUBWYPSMSVKLWNN-UHFFFAOYSA-N
XLogP4.90
TPSA159.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.36
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 167312337) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is UBWYPSMSVKLWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN11O4S/c1-25-5-3-6-29(39)35(25)45-36(53)30-24-40-37(55-30)43-31-23-32(42-26(2)41-31)48-17-15-46(16-18-48)13-4-7-34(52)49-21-19-47(20-22-49)27-8-10-28(11-9-27)50-14-12-33(51)44-38(50)54/h3,5-6,8-11,23-24H,4,7,12-22H2,1-2H3,(H,45,53)(H,44,51,54)(H,40,41,42,43).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 786.36 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167312337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).