N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide

C25H29Cl2N9O2S — CID 71583701

IUPACN-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
SMILESNCCN(CCN)CCNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C25H29Cl2N9O2S/c26-17-2-1-3-18(27)24(17)20-13-32-35-25(34-20)31-14-23-33-19-12-16(4-5-21(19)39-23)38-15-22(37)30-8-11-36(9-6-28)10-7-29/h1-5,12-13H,6-11,14-15,28-29H2,(H,30,37)(H,31,34,35)
InChIKeyHWHOFAOGKVCECH-UHFFFAOYSA-N
MW590.54 g/mol
LogP2.78
Rot. Bonds14

About N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide

N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide (PubChem CID 71583701) has the molecular formula C25H29Cl2N9O2S and a molecular weight of 590.54 g/mol. Its IUPAC name is N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
PubChem CID71583701
Molecular FormulaC25H29Cl2N9O2S
Molecular Weight590.54 g/mol
Exact Mass589.15
IUPAC NameN-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
SMILESNCCN(CCN)CCNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C25H29Cl2N9O2S/c26-17-2-1-3-18(27)24(17)20-13-32-35-25(34-20)31-14-23-33-19-12-16(4-5-21(19)39-23)38-15-22(37)30-8-11-36(9-6-28)10-7-29/h1-5,12-13H,6-11,14-15,28-29H2,(H,30,37)(H,31,34,35)
InChIKeyHWHOFAOGKVCECH-UHFFFAOYSA-N
XLogP2.78
TPSA157.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.54
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide with MolForge

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Related Compounds

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 68610299
N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
CID 44610039
2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 70679459
tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
CID 71584039
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68562270
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
CID 90864949
N-(2-aminoethyl)-2-(3,4-dichlorophenoxy)acetamide;hydrochloride
CID 119382882
5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610188
N-(1,3-benzothiazol-2-ylmethyl)-2-(3-fluorophenoxy)acetamide
CID 18110682
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl carbamate
CID 175188468
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
5-(2-methoxy-6-methylphenyl)-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
CID 68563776

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide?
The IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide (CID 71583701) is N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide.
What is the SMILES notation for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide?
The canonical SMILES for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide is NCCN(CCN)CCNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1.
What is the InChIKey of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide?
The InChIKey is HWHOFAOGKVCECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N9O2S/c26-17-2-1-3-18(27)24(17)20-13-32-35-25(34-20)31-14-23-33-19-12-16(4-5-21(19)39-23)38-15-22(37)30-8-11-36(9-6-28)10-7-29/h1-5,12-13H,6-11,14-15,28-29H2,(H,30,37)(H,31,34,35).
What are the key properties of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide?
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide has a molecular weight of 590.54 g/mol, XLogP of 2.78, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide is sourced from PubChem (CID 71583701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).