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

C35H39ClN10O5S — CID 168902240

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(N4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C35H39ClN10O5S/c1-22-5-3-6-26(36)32(22)43-33(49)27-20-38-34(52-27)41-28-19-29(40-23(2)39-28)45-17-15-44(16-18-45)13-4-12-37-31(48)21-51-25-9-7-24(8-10-25)46-14-11-30(47)42-35(46)50/h3,5-10,19-20H,4,11-18,21H2,1-2H3,(H,37,48)(H,43,49)(H,42,47,50)(H,38,39,40,41)
InChIKeyNFCLUGCJOGGYFA-UHFFFAOYSA-N
MW747.28 g/mol
LogP4.35
Rot. Bonds13

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902240) has the molecular formula C35H39ClN10O5S and a molecular weight of 747.28 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID168902240
Molecular FormulaC35H39ClN10O5S
Molecular Weight747.28 g/mol
Exact Mass746.25
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(N4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C35H39ClN10O5S/c1-22-5-3-6-26(36)32(22)43-33(49)27-20-38-34(52-27)41-28-19-29(40-23(2)39-28)45-17-15-44(16-18-45)13-4-12-37-31(48)21-51-25-9-7-24(8-10-25)46-14-11-30(47)42-35(46)50/h3,5-10,19-20H,4,11-18,21H2,1-2H3,(H,37,48)(H,43,49)(H,42,47,50)(H,38,39,40,41)
InChIKeyNFCLUGCJOGGYFA-UHFFFAOYSA-N
XLogP4.35
TPSA174.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.28
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]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-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902240) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]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-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]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-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(N4CCC(=O)NC4=O)cc3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is NFCLUGCJOGGYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN10O5S/c1-22-5-3-6-26(36)32(22)43-33(49)27-20-38-34(52-27)41-28-19-29(40-23(2)39-28)45-17-15-44(16-18-45)13-4-12-37-31(48)21-51-25-9-7-24(8-10-25)46-14-11-30(47)42-35(46)50/h3,5-10,19-20H,4,11-18,21H2,1-2H3,(H,37,48)(H,43,49)(H,42,47,50)(H,38,39,40,41).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 747.28 g/mol, XLogP of 4.35, 13 rotatable bonds, 4 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-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).