N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide

C21H21F2N5O4S2 — CID 122648221

IUPACN-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)N1CCN(C)S1(=O)=O)c1ccc2scnc2c1
InChIInChI=1S/C21H21F2N5O4S2/c1-26-5-6-28(34(26,31)32)21(30)25-18(9-13-7-14(22)10-15(23)8-13)20(29)27(2)16-3-4-19-17(11-16)24-12-33-19/h3-4,7-8,10-12,18H,5-6,9H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeySKFATBCAGVPJDC-SFHVURJKSA-N
MW509.56 g/mol
LogP2.35
Rot. Bonds5

About N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide

N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide (PubChem CID 122648221) has the molecular formula C21H21F2N5O4S2 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide
PubChem CID122648221
Molecular FormulaC21H21F2N5O4S2
Molecular Weight509.56 g/mol
Exact Mass509.10
IUPAC NameN-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)N1CCN(C)S1(=O)=O)c1ccc2scnc2c1
InChIInChI=1S/C21H21F2N5O4S2/c1-26-5-6-28(34(26,31)32)21(30)25-18(9-13-7-14(22)10-15(23)8-13)20(29)27(2)16-3-4-19-17(11-16)24-12-33-19/h3-4,7-8,10-12,18H,5-6,9H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeySKFATBCAGVPJDC-SFHVURJKSA-N
XLogP2.35
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide (CID 122648221) is N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)N1CCN(C)S1(=O)=O)c1ccc2scnc2c1.
What is the InChIKey of N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide?
The InChIKey is SKFATBCAGVPJDC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F2N5O4S2/c1-26-5-6-28(34(26,31)32)21(30)25-18(9-13-7-14(22)10-15(23)8-13)20(29)27(2)16-3-4-19-17(11-16)24-12-33-19/h3-4,7-8,10-12,18H,5-6,9H2,1-2H3,(H,25,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide?
N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxamide is sourced from PubChem (CID 122648221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).