N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide

C23H25N5O2S — CID 44634494

IUPACN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIInChI=1S/C23H25N5O2S/c1-27(2)9-10-28(15-16-5-4-6-19(11-16)30-3)23(29)22-26-20-8-7-17(12-21(20)31-22)18-13-24-25-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,24,25)
InChIKeyOMVMGDVRMSCTFN-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.90
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide

N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 44634494) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
PubChem CID44634494
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIInChI=1S/C23H25N5O2S/c1-27(2)9-10-28(15-16-5-4-6-19(11-16)30-3)23(29)22-26-20-8-7-17(12-21(20)31-22)18-13-24-25-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,24,25)
InChIKeyOMVMGDVRMSCTFN-UHFFFAOYSA-N
XLogP3.90
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide (CID 44634494) is N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide is COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is OMVMGDVRMSCTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-27(2)9-10-28(15-16-5-4-6-19(11-16)30-3)23(29)22-26-20-8-7-17(12-21(20)31-22)18-13-24-25-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide?
N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 44634494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).