N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide

C27H27F3N6O3S — CID 169115822

IUPACN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O3S/c1-14-11-36(24(38)23(37)34-17-9-18(15-2-3-15)22(31)32-10-17)20(16-4-5-21-19(8-16)33-13-40-21)12-35(14)25(39)26(6-7-26)27(28,29)30/h4-5,8-10,13-15,20H,2-3,6-7,11-12H2,1H3,(H2,31,32)(H,34,37)/t14-,20-/m1/s1
InChIKeyFGDMZNJDSXRUAM-JLTOFOAXSA-N
MW572.61 g/mol
LogP4.23
Rot. Bonds4

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide (PubChem CID 169115822) has the molecular formula C27H27F3N6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
PubChem CID169115822
Molecular FormulaC27H27F3N6O3S
Molecular Weight572.61 g/mol
Exact Mass572.18
IUPAC NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O3S/c1-14-11-36(24(38)23(37)34-17-9-18(15-2-3-15)22(31)32-10-17)20(16-4-5-21-19(8-16)33-13-40-21)12-35(14)25(39)26(6-7-26)27(28,29)30/h4-5,8-10,13-15,20H,2-3,6-7,11-12H2,1H3,(H2,31,32)(H,34,37)/t14-,20-/m1/s1
InChIKeyFGDMZNJDSXRUAM-JLTOFOAXSA-N
XLogP4.23
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide (CID 169115822) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?
The InChIKey is FGDMZNJDSXRUAM-JLTOFOAXSA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-14-11-36(24(38)23(37)34-17-9-18(15-2-3-15)22(31)32-10-17)20(16-4-5-21-19(8-16)33-13-40-21)12-35(14)25(39)26(6-7-26)27(28,29)30/h4-5,8-10,13-15,20H,2-3,6-7,11-12H2,1H3,(H2,31,32)(H,34,37)/t14-,20-/m1/s1.
What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?
N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide has a molecular weight of 572.61 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169115822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).