N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide

C20H20F2N4OS — CID 130270249

IUPACN-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
SMILESCN(C)C1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1
InChIInChI=1S/C20H20F2N4OS/c1-25(2)14-7-8-26(11-14)20(27)23-13-4-6-18-17(10-13)24-19(28-18)12-3-5-15(21)16(22)9-12/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,27)
InChIKeyKTEFVJATZAPWCV-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.41
Rot. Bonds3

About N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide

N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide (PubChem CID 130270249) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
PubChem CID130270249
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC NameN-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
SMILESCN(C)C1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1
InChIInChI=1S/C20H20F2N4OS/c1-25(2)14-7-8-26(11-14)20(27)23-13-4-6-18-17(10-13)24-19(28-18)12-3-5-15(21)16(22)9-12/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,27)
InChIKeyKTEFVJATZAPWCV-UHFFFAOYSA-N
XLogP4.41
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide (CID 130270249) is N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide is CN(C)C1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
The InChIKey is KTEFVJATZAPWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-25(2)14-7-8-26(11-14)20(27)23-13-4-6-18-17(10-13)24-19(28-18)12-3-5-15(21)16(22)9-12/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 130270249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).