N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide

C41H38N7O5S2+ — CID 90937652

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide
SMILESCOc1ccc2nc(NC(=O)Cc3ccc(-c4cc[n+](C5CN(c6ccc(CC(=O)Nc7nc8ccc(OC)cc8s7)cn6)CCCO5)cc4)cc3)sc2c1
InChIInChI=1S/C41H37N7O5S2/c1-51-30-9-11-32-34(22-30)54-40(43-32)45-37(49)20-26-4-7-28(8-5-26)29-14-17-47(18-15-29)39-25-48(16-3-19-53-39)36-13-6-27(24-42-36)21-38(50)46-41-44-33-12-10-31(52-2)23-35(33)55-41/h4-15,17-18,22-24,39H,3,16,19-21,25H2,1-2H3,(H-,43,44,45,46,49,50)/p+1
InChIKeyQNFSMLZFGJVQEQ-UHFFFAOYSA-O
MW772.93 g/mol
LogP7.06
Rot. Bonds11

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide (PubChem CID 90937652) has the molecular formula C41H38N7O5S2+ and a molecular weight of 772.93 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide
PubChem CID90937652
Molecular FormulaC41H38N7O5S2+
Molecular Weight772.93 g/mol
Exact Mass772.24
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide
SMILESCOc1ccc2nc(NC(=O)Cc3ccc(-c4cc[n+](C5CN(c6ccc(CC(=O)Nc7nc8ccc(OC)cc8s7)cn6)CCCO5)cc4)cc3)sc2c1
InChIInChI=1S/C41H37N7O5S2/c1-51-30-9-11-32-34(22-30)54-40(43-32)45-37(49)20-26-4-7-28(8-5-26)29-14-17-47(18-15-29)39-25-48(16-3-19-53-39)36-13-6-27(24-42-36)21-38(50)46-41-44-33-12-10-31(52-2)23-35(33)55-41/h4-15,17-18,22-24,39H,3,16,19-21,25H2,1-2H3,(H-,43,44,45,46,49,50)/p+1
InChIKeyQNFSMLZFGJVQEQ-UHFFFAOYSA-O
XLogP7.06
TPSA131.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide with MolForge

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Related Compounds

US10251893, Cpd 6
CID 46926811
N-(6-methoxybenzo[d]thiazol-2-yl)-2-(4-(pyridin-4-yl)phenyl)acetamide
CID 46927440
US10251893, Cpd 62
CID 58447774
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-pyridin-3-ylphenyl)acetamide
CID 155518303
US10251893, Cpd 28
CID 46927728
US10251893, Cpd 225
CID 46926812
US10251893, Cpd 4
CID 46927441
US10251893, Cpd 5
CID 46927507
US10251893, Cpd 7
CID 46927508
US10251893, Cpd 11
CID 46927512
US10251893, Cpd 12
CID 46927583
US10251893, Cpd 13
CID 46927584

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide (CID 90937652) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide is COc1ccc2nc(NC(=O)Cc3ccc(-c4cc[n+](C5CN(c6ccc(CC(=O)Nc7nc8ccc(OC)cc8s7)cn6)CCCO5)cc4)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide?
The InChIKey is QNFSMLZFGJVQEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H37N7O5S2/c1-51-30-9-11-32-34(22-30)54-40(43-32)45-37(49)20-26-4-7-28(8-5-26)29-14-17-47(18-15-29)39-25-48(16-3-19-53-39)36-13-6-27(24-42-36)21-38(50)46-41-44-33-12-10-31(52-2)23-35(33)55-41/h4-15,17-18,22-24,39H,3,16,19-21,25H2,1-2H3,(H-,43,44,45,46,49,50)/p+1.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide has a molecular weight of 772.93 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-[1-[4-[5-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-pyridinyl]-1,4-oxazepan-2-yl]pyridin-1-ium-4-yl]phenyl]acetamide is sourced from PubChem (CID 90937652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).