N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide

C34H30N6O4S2 — CID 146000969

IUPACN-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide
SMILESNc1nc(-c2ccc(OCc3cccc(C(=O)NCCNC(=O)c4ccc(COc5cccc6sc(N)nc56)cc4)c3)cc2)cs1
InChIInChI=1S/C34H30N6O4S2/c35-33-39-27(20-45-33)23-11-13-26(14-12-23)43-19-22-3-1-4-25(17-22)32(42)38-16-15-37-31(41)24-9-7-21(8-10-24)18-44-28-5-2-6-29-30(28)40-34(36)46-29/h1-14,17,20H,15-16,18-19H2,(H2,35,39)(H2,36,40)(H,37,41)(H,38,42)
InChIKeyPKEBIYBTUKKKQK-UHFFFAOYSA-N
MW650.79 g/mol
LogP5.90
Rot. Bonds12

About N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide

N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide (PubChem CID 146000969) has the molecular formula C34H30N6O4S2 and a molecular weight of 650.79 g/mol. Its IUPAC name is N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide
PubChem CID146000969
Molecular FormulaC34H30N6O4S2
Molecular Weight650.79 g/mol
Exact Mass650.18
IUPAC NameN-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide
SMILESNc1nc(-c2ccc(OCc3cccc(C(=O)NCCNC(=O)c4ccc(COc5cccc6sc(N)nc56)cc4)c3)cc2)cs1
InChIInChI=1S/C34H30N6O4S2/c35-33-39-27(20-45-33)23-11-13-26(14-12-23)43-19-22-3-1-4-25(17-22)32(42)38-16-15-37-31(41)24-9-7-21(8-10-24)18-44-28-5-2-6-29-30(28)40-34(36)46-29/h1-14,17,20H,15-16,18-19H2,(H2,35,39)(H2,36,40)(H,37,41)(H,38,42)
InChIKeyPKEBIYBTUKKKQK-UHFFFAOYSA-N
XLogP5.90
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
The IUPAC name of N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide (CID 146000969) is N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide.
What is the SMILES notation for N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
The canonical SMILES for N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide is Nc1nc(-c2ccc(OCc3cccc(C(=O)NCCNC(=O)c4ccc(COc5cccc6sc(N)nc56)cc4)c3)cc2)cs1.
What is the InChIKey of N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
The InChIKey is PKEBIYBTUKKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O4S2/c35-33-39-27(20-45-33)23-11-13-26(14-12-23)43-19-22-3-1-4-25(17-22)32(42)38-16-15-37-31(41)24-9-7-21(8-10-24)18-44-28-5-2-6-29-30(28)40-34(36)46-29/h1-14,17,20H,15-16,18-19H2,(H2,35,39)(H2,36,40)(H,37,41)(H,38,42).
What are the key properties of N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide has a molecular weight of 650.79 g/mol, XLogP of 5.90, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(2-amino-1,3-benzothiazol-4-yl)oxymethyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide is sourced from PubChem (CID 146000969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).