N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide

C20H31N5O3S — CID 134147178

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
SMILESCOc1cc2nc(NC(=O)CN3CCN(CCCN(C)C)CC3)sc2cc1OC
InChIInChI=1S/C20H31N5O3S/c1-23(2)6-5-7-24-8-10-25(11-9-24)14-19(26)22-20-21-15-12-16(27-3)17(28-4)13-18(15)29-20/h12-13H,5-11,14H2,1-4H3,(H,21,22,26)
InChIKeyDTVPEOXXFWZBEU-UHFFFAOYSA-N
MW421.57 g/mol
LogP1.82
Rot. Bonds9

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide (PubChem CID 134147178) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
PubChem CID134147178
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
SMILESCOc1cc2nc(NC(=O)CN3CCN(CCCN(C)C)CC3)sc2cc1OC
InChIInChI=1S/C20H31N5O3S/c1-23(2)6-5-7-24-8-10-25(11-9-24)14-19(26)22-20-21-15-12-16(27-3)17(28-4)13-18(15)29-20/h12-13H,5-11,14H2,1-4H3,(H,21,22,26)
InChIKeyDTVPEOXXFWZBEU-UHFFFAOYSA-N
XLogP1.82
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide (CID 134147178) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide is COc1cc2nc(NC(=O)CN3CCN(CCCN(C)C)CC3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The InChIKey is DTVPEOXXFWZBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-23(2)6-5-7-24-8-10-25(11-9-24)14-19(26)22-20-21-15-12-16(27-3)17(28-4)13-18(15)29-20/h12-13H,5-11,14H2,1-4H3,(H,21,22,26).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 134147178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).