N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

C39H41Cl2F6N9O9S — CID 173135136

IUPACN-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(-c2cnc(N3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c(Cl)c2)o1.CCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN5O4S.C14H17ClN4O.2C2HF3O2/c1-2-16-14-24-20(31-16)15-12-18(22)19(23-13-15)26-8-10-27(11-9-26)21(28)25-32(29,30)17-6-4-3-5-7-17;1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h3-7,12-14H,2,8-11H2,1H3,(H,25,28);7-9,16H,2-6H2,1H3;2*(H,6,7)
InChIKeyZZEIVRXBRGPXKX-UHFFFAOYSA-N
MW996.77 g/mol
LogP6.80
Rot. Bonds8

About N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173135136) has the molecular formula C39H41Cl2F6N9O9S and a molecular weight of 996.77 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID173135136
Molecular FormulaC39H41Cl2F6N9O9S
Molecular Weight996.77 g/mol
Exact Mass995.20
IUPAC NameN-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(-c2cnc(N3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c(Cl)c2)o1.CCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN5O4S.C14H17ClN4O.2C2HF3O2/c1-2-16-14-24-20(31-16)15-12-18(22)19(23-13-15)26-8-10-27(11-9-26)21(28)25-32(29,30)17-6-4-3-5-7-17;1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h3-7,12-14H,2,8-11H2,1H3,(H,25,28);7-9,16H,2-6H2,1H3;2*(H,6,7)
InChIKeyZZEIVRXBRGPXKX-UHFFFAOYSA-N
XLogP6.80
TPSA237.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.77
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

4-[3-chloro-5-(5-methyl-1,3-oxazol-2-yl)pyridin-2-yl]-N-(phenylsulfonyl)piperazine-1-carboxamide
CID 11547134
1-[3-Chloro-5-(5-methyl-1,3-oxazol-2-yl)pyridin-2-yl]piperazine bis(trifluoroacetate)
CID 86627434
1-[3-Chloro-5-(5-ethyl-1,3-oxazol-2-yl)pyridin-2-yl]piperazine bis(trifluoroacetate)
CID 86627435
4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 173122186
4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)pyridin-2-yl]-N-(phenylsulfonyl)piperazine-1-carboxamide
CID 11705595
Tert-butyl 4-[3-chloro-5-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxylate;4-[3-chloro-5-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 69501886
Methyl 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(methylamino)-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfonyl-2-pyridinyl]piperidine-4-carboxylate
CID 69502072

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 173135136) is N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is CCc1cnc(-c2cnc(N3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c(Cl)c2)o1.CCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZZEIVRXBRGPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4S.C14H17ClN4O.2C2HF3O2/c1-2-16-14-24-20(31-16)15-12-18(22)19(23-13-15)26-8-10-27(11-9-26)21(28)25-32(29,30)17-6-4-3-5-7-17;1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h3-7,12-14H,2,8-11H2,1H3,(H,25,28);7-9,16H,2-6H2,1H3;2*(H,6,7).
What are the key properties of N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 996.77 g/mol, XLogP of 6.80, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173135136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).