2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide

C26H32N4O4S — CID 159968613

IUPAC2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3cc(C(=O)CCCN4CCN(C)CC4)ccc3s2)cc1OC
InChIInChI=1S/C26H32N4O4S/c1-29-11-13-30(14-12-29)10-4-5-21(31)19-7-9-24-20(17-19)27-26(35-24)28-25(32)16-18-6-8-22(33-2)23(15-18)34-3/h6-9,15,17H,4-5,10-14,16H2,1-3H3,(H,27,28,32)
InChIKeyOEGGEEZXTGGIOK-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.70
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 159968613) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID159968613
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3cc(C(=O)CCCN4CCN(C)CC4)ccc3s2)cc1OC
InChIInChI=1S/C26H32N4O4S/c1-29-11-13-30(14-12-29)10-4-5-21(31)19-7-9-24-20(17-19)27-26(35-24)28-25(32)16-18-6-8-22(33-2)23(15-18)34-3/h6-9,15,17H,4-5,10-14,16H2,1-3H3,(H,27,28,32)
InChIKeyOEGGEEZXTGGIOK-UHFFFAOYSA-N
XLogP3.70
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
CID 74223661
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 137408467
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2448233
2-(4-benzylpiperazin-1-yl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 30863551
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
2-(3,4-dimethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 648788
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848017
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 32865339
N-[4,5-dimethoxy-2-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]pyridine-3-carboxamide
CID 153155678
2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611220

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide (CID 159968613) is 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide is COc1ccc(CC(=O)Nc2nc3cc(C(=O)CCCN4CCN(C)CC4)ccc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is OEGGEEZXTGGIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-29-11-13-30(14-12-29)10-4-5-21(31)19-7-9-24-20(17-19)27-26(35-24)28-25(32)16-18-6-8-22(33-2)23(15-18)34-3/h6-9,15,17H,4-5,10-14,16H2,1-3H3,(H,27,28,32).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 496.63 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 159968613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).