N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide

C37H51N7O4S2 — CID 129308774

IUPACN-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide
SMILESCNCCN(CCN)CCN(CCNC)CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C37H51N7O4S2/c1-39-16-20-42(19-15-38)23-24-43(21-17-40-2)22-18-41-35(45)31-13-14-32(36(46)44-25-26-50-37(44)49)34(48-28-30-11-7-4-8-12-30)33(31)47-27-29-9-5-3-6-10-29/h3-14,39-40H,15-28,38H2,1-2H3,(H,41,45)
InChIKeyWEBWXTPNNLGXAS-UHFFFAOYSA-N
MW721.99 g/mol
LogP3.05
Rot. Bonds22

About N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide

N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide (PubChem CID 129308774) has the molecular formula C37H51N7O4S2 and a molecular weight of 721.99 g/mol. Its IUPAC name is N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide
PubChem CID129308774
Molecular FormulaC37H51N7O4S2
Molecular Weight721.99 g/mol
Exact Mass721.34
IUPAC NameN-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide
SMILESCNCCN(CCN)CCN(CCNC)CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C37H51N7O4S2/c1-39-16-20-42(19-15-38)23-24-43(21-17-40-2)22-18-41-35(45)31-13-14-32(36(46)44-25-26-50-37(44)49)34(48-28-30-11-7-4-8-12-30)33(31)47-27-29-9-5-3-6-10-29/h3-14,39-40H,15-28,38H2,1-2H3,(H,41,45)
InChIKeyWEBWXTPNNLGXAS-UHFFFAOYSA-N
XLogP3.05
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.99
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide with MolForge

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Related Compounds

tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 129302795
N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide
CID 174089277
3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one
CID 129302782
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide
CID 129302842
2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 13289317
3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide
CID 139504582
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate
CID 176762017
N-[2-[bis[2-[(5-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-5-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carboxamide
CID 67673667
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
N-[2-[2-aminoethyl-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-hydroxy-6-sulfanylidenepyridine-2-carboxamide
CID 163268811

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide?
The IUPAC name of N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide (CID 129308774) is N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide.
What is the SMILES notation for N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide?
The canonical SMILES for N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide is CNCCN(CCN)CCN(CCNC)CCNC(=O)c1ccc(C(=O)N2CCSC2=S)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide?
The InChIKey is WEBWXTPNNLGXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O4S2/c1-39-16-20-42(19-15-38)23-24-43(21-17-40-2)22-18-41-35(45)31-13-14-32(36(46)44-25-26-50-37(44)49)34(48-28-30-11-7-4-8-12-30)33(31)47-27-29-9-5-3-6-10-29/h3-14,39-40H,15-28,38H2,1-2H3,(H,41,45).
What are the key properties of N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide?
N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide has a molecular weight of 721.99 g/mol, XLogP of 3.05, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide is sourced from PubChem (CID 129308774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).