5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione

C30H31N5O5S2 — CID 67392844

IUPAC5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCOc1ccc(CN(CCCNC2=CC(=O)c3sc(C)nc3C2=O)CCCNC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIInChI=1S/C30H31N5O5S2/c1-17-33-25-27(38)21(14-23(36)29(25)41-17)31-10-4-12-35(16-19-6-8-20(40-3)9-7-19)13-5-11-32-22-15-24(37)30-26(28(22)39)34-18(2)42-30/h6-9,14-15,31-32H,4-5,10-13,16H2,1-3H3
InChIKeyHIPIFVZTWXYORV-UHFFFAOYSA-N
MW605.74 g/mol
LogP3.91
Rot. Bonds13

About 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione

5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione (PubChem CID 67392844) has the molecular formula C30H31N5O5S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione
PubChem CID67392844
Molecular FormulaC30H31N5O5S2
Molecular Weight605.74 g/mol
Exact Mass605.18
IUPAC Name5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCOc1ccc(CN(CCCNC2=CC(=O)c3sc(C)nc3C2=O)CCCNC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIInChI=1S/C30H31N5O5S2/c1-17-33-25-27(38)21(14-23(36)29(25)41-17)31-10-4-12-35(16-19-6-8-20(40-3)9-7-19)13-5-11-32-22-15-24(37)30-26(28(22)39)34-18(2)42-30/h6-9,14-15,31-32H,4-5,10-13,16H2,1-3H3
InChIKeyHIPIFVZTWXYORV-UHFFFAOYSA-N
XLogP3.91
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione with MolForge

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Related Compounds

N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
CID 86656093
N'-(2-aminoethyl)-N'-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 62922412
3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779950
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779931
N-cyclopropyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55071227
N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4155049
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
2-amino-N-[(4-methoxyphenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 63946400
N'-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 101492526

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione (CID 67392844) is 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione is COc1ccc(CN(CCCNC2=CC(=O)c3sc(C)nc3C2=O)CCCNC2=CC(=O)c3sc(C)nc3C2=O)cc1.
What is the InChIKey of 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione?
The InChIKey is HIPIFVZTWXYORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S2/c1-17-33-25-27(38)21(14-23(36)29(25)41-17)31-10-4-12-35(16-19-6-8-20(40-3)9-7-19)13-5-11-32-22-15-24(37)30-26(28(22)39)34-18(2)42-30/h6-9,14-15,31-32H,4-5,10-13,16H2,1-3H3.
What are the key properties of 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione?
5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione has a molecular weight of 605.74 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-methoxyphenyl)methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-2-methyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 67392844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).