1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide

C25H28Cl2N4O4S2 — CID 174550148

IUPAC1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide
SMILESCCCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)CC=Cc4ccc(Cl)s4)CC3)c(Cl)c2)o1
InChIInChI=1S/C25H28Cl2N4O4S2/c1-2-3-5-19-16-29-25(35-19)18-14-21(26)23(28-15-18)31-11-9-17(10-12-31)24(32)30-37(33,34)13-4-6-20-7-8-22(27)36-20/h4,6-8,14-17H,2-3,5,9-13H2,1H3,(H,30,32)
InChIKeyIKSHIAPPSOZVBS-UHFFFAOYSA-N
MW583.56 g/mol
LogP5.82
Rot. Bonds10

About 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide

1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide (PubChem CID 174550148) has the molecular formula C25H28Cl2N4O4S2 and a molecular weight of 583.56 g/mol. Its IUPAC name is 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide
PubChem CID174550148
Molecular FormulaC25H28Cl2N4O4S2
Molecular Weight583.56 g/mol
Exact Mass582.09
IUPAC Name1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide
SMILESCCCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)CC=Cc4ccc(Cl)s4)CC3)c(Cl)c2)o1
InChIInChI=1S/C25H28Cl2N4O4S2/c1-2-3-5-19-16-29-25(35-19)18-14-21(26)23(28-15-18)31-11-9-17(10-12-31)24(32)30-37(33,34)13-4-6-20-7-8-22(27)36-20/h4,6-8,14-17H,2-3,5,9-13H2,1H3,(H,30,32)
InChIKeyIKSHIAPPSOZVBS-UHFFFAOYSA-N
XLogP5.82
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide (CID 174550148) is 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide is CCCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)CC=Cc4ccc(Cl)s4)CC3)c(Cl)c2)o1.
What is the InChIKey of 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?
The InChIKey is IKSHIAPPSOZVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4S2/c1-2-3-5-19-16-29-25(35-19)18-14-21(26)23(28-15-18)31-11-9-17(10-12-31)24(32)30-37(33,34)13-4-6-20-7-8-22(27)36-20/h4,6-8,14-17H,2-3,5,9-13H2,1H3,(H,30,32).
What are the key properties of 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?
1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide has a molecular weight of 583.56 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-butyl-1,3-oxazol-2-yl)-3-chloro-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 174550148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).